(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C148H134FN21O7 — CID 158990554

About (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 158990554) has the molecular formula C148H134FN21O7 and a molecular weight of 2337.84 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 158990554
• Molecular Formula: C148H134FN21O7
• Molecular Weight: 2337.84 g/mol
• Exact Mass: 2336.08
• IUPAC Name: (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(-c4ccc(C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(-c4cccc(C)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(OC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)ncn4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC4CCCC4)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/2C32H28N4O.2C29H28N4O2.C26H22FN5O/c1-18-9-8-10-21(15-18)28-23-13-14-25-20(3)29(37)27(33-5)17-32(25,4)30(23)36-31(35-28)24-16-19(2)34-26-12-7-6-11-22(24)26;1-18-10-12-21(13-11-18)28-23-14-15-25-20(3)29(37)27(33-5)17-32(25,4)30(23)36-31(35-28)24-16-19(2)34-26-9-7-6-8-22(24)26;1-16-14-21(19-10-5-6-11-23(19)31-16)27-32-26-20(28(33-27)35-18-8-7-9-18)12-13-22-17(2)25(34)24(30-4)15-29(22,26)3;1-17-22-13-12-21-26(29(22,2)16-24(30-3)25(17)34)32-27(33-28(21)35-18-8-4-5-9-18)20-14-15-31-23-11-7-6-10-19(20)23;1-14-11-20(30-13-29-14)25-31-22(16-7-5-6-8-19(16)27)17-9-10-18-15(2)23(33)21(28-4)12-26(18,3)24(17)32-25/h6-12,15-17,20,25H,13-14H2,1-4H3;6-13,16-17,20,25H,14-15H2,1-4H3;5-6,10-11,14-15,17-18,22H,7-9,12-13H2,1-3H3;6-7,10-11,14-18,22H,4-5,8-9,12-13H2,1-2H3;5-8,11-13,15,18H,9-10H2,1-3H3/t2*20-,25-,32-;2*17-,22-,29-;15-,18-,26-/m11111/s1
• InChIKey: JQCMDURTAATCPX-POFJMBAOSA-N
• XLogP: 30.15
• TPSA: 331.85 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2337.84
LogP ≤ 5	30.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 158990554) is (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(-c4ccc(C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(-c4cccc(C)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(OC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)ncn4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC4CCCC4)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is JQCMDURTAATCPX-POFJMBAOSA-N. The full InChI is InChI=1S/2C32H28N4O.2C29H28N4O2.C26H22FN5O/c1-18-9-8-10-21(15-18)28-23-13-14-25-20(3)29(37)27(33-5)17-32(25,4)30(23)36-31(35-28)24-16-19(2)34-26-12-7-6-11-22(24)26;1-18-10-12-21(13-11-18)28-23-14-15-25-20(3)29(37)27(33-5)17-32(25,4)30(23)36-31(35-28)24-16-19(2)34-26-9-7-6-8-22(24)26;1-16-14-21(19-10-5-6-11-23(19)31-16)27-32-26-20(28(33-27)35-18-8-7-9-18)12-13-22-17(2)25(34)24(30-4)15-29(22,26)3;1-17-22-13-12-21-26(29(22,2)16-24(30-3)25(17)34)32-27(33-28(21)35-18-8-4-5-9-18)20-14-15-31-23-11-7-6-10-19(20)23;1-14-11-20(30-13-29-14)25-31-22(16-7-5-6-8-19(16)27)17-9-10-18-15(2)23(33)21(28-4)12-26(18,3)24(17)32-25/h6-12,15-17,20,25H,13-14H2,1-4H3;6-13,16-17,20,25H,14-15H2,1-4H3;5-6,10-11,14-15,17-18,22H,7-9,12-13H2,1-3H3;6-7,10-11,14-18,22H,4-5,8-9,12-13H2,1-2H3;5-8,11-13,15,18H,9-10H2,1-3H3/t2*20-,25-,32-;2*17-,22-,29-;15-,18-,26-/m11111/s1.

What are the key properties of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 2337.84 g/mol, XLogP of 30.15, 12 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-cyclopentyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(6-methylpyrimidin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 158990554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).