(6aR,7R,10aS)-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)

C126H122N20O8 — CID 159616917

About (6aR,7R,10aS)-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)

(6aR,7R,10aS)-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) (PubChem CID 159616917) has the molecular formula C126H122N20O8 and a molecular weight of 2044.49 g/mol. Its IUPAC name is (6aR,7R,10aS)-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one).

Molecular Properties

• Compound Name: (6aR,7R,10aS)-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)
• PubChem CID: 159616917
• Molecular Formula: C126H122N20O8
• Molecular Weight: 2044.49 g/mol
• Exact Mass: 2042.98
• IUPAC Name: (6aR,7R,10aS)-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)
• SMILES: C[C@H]1C(=O)C(C(N)=O)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12.Cc1ccc(-c2nc(-c3ccnc(C)c3)nc3c2CC[C@@H]2[C@@H](C)C(=O)C(C(N)=O)=C[C@@]32C)cc1.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC4CCCCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C30H30N4O2.C28H28N4O2.C26H24N4O2.2C21H20N4O/c1-18-23-14-13-22-27(30(23,2)17-25(31-3)26(18)35)33-28(34-29(22)36-19-9-5-4-6-10-19)21-15-16-32-24-12-8-7-11-20(21)24;1-15-5-7-18(8-6-15)23-20-9-10-22-17(3)24(33)21(26(29)34)14-28(22,4)25(20)32-27(31-23)19-11-12-30-16(2)13-19;1-15-20-9-8-18-21(16-6-4-3-5-7-16)29-25(17-10-12-28-13-11-17)30-23(18)26(20,2)14-19(22(15)31)24(27)32;2*1-12-16-6-5-15-13(2)24-20(14-7-9-23-10-8-14)25-19(15)21(16,3)11-17(22-4)18(12)26/h7-8,11-12,15-19,23H,4-6,9-10,13-14H2,1-2H3;5-8,11-14,17,22H,9-10H2,1-4H3,(H2,29,34);3-7,10-15,20H,8-9H2,1-2H3,(H2,27,32);2*7-12,16H,5-6H2,1-3H3/t18-,23-,30-;17-,22-,28-;15-,20-,26-;2*12-,16-,21-/m11111/s1
• InChIKey: MNJXOQKWKFYKAO-UNBBAGBDSA-N
• XLogP: 21.55
• TPSA: 387.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2044.49
LogP ≤ 5	21.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)?

The IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) (CID 159616917) is (6aR,7R,10aS)-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one).

What is the SMILES notation for (6aR,7R,10aS)-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)?

The canonical SMILES for (6aR,7R,10aS)-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) is C[C@H]1C(=O)C(C(N)=O)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12.Cc1ccc(-c2nc(-c3ccnc(C)c3)nc3c2CC[C@@H]2[C@@H](C)C(=O)C(C(N)=O)=C[C@@]32C)cc1.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC4CCCCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aS)-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)?

The InChIKey is MNJXOQKWKFYKAO-UNBBAGBDSA-N. The full InChI is InChI=1S/C30H30N4O2.C28H28N4O2.C26H24N4O2.2C21H20N4O/c1-18-23-14-13-22-27(30(23,2)17-25(31-3)26(18)35)33-28(34-29(22)36-19-9-5-4-6-10-19)21-15-16-32-24-12-8-7-11-20(21)24;1-15-5-7-18(8-6-15)23-20-9-10-22-17(3)24(33)21(26(29)34)14-28(22,4)25(20)32-27(31-23)19-11-12-30-16(2)13-19;1-15-20-9-8-18-21(16-6-4-3-5-7-16)29-25(17-10-12-28-13-11-17)30-23(18)26(20,2)14-19(22(15)31)24(27)32;2*1-12-16-6-5-15-13(2)24-20(14-7-9-23-10-8-14)25-19(15)21(16,3)11-17(22-4)18(12)26/h7-8,11-12,15-19,23H,4-6,9-10,13-14H2,1-2H3;5-8,11-14,17,22H,9-10H2,1-4H3,(H2,29,34);3-7,10-15,20H,8-9H2,1-2H3,(H2,27,32);2*7-12,16H,5-6H2,1-3H3/t18-,23-,30-;17-,22-,28-;15-,20-,26-;2*12-,16-,21-/m11111/s1.

What are the key properties of (6aR,7R,10aS)-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)?

(6aR,7R,10aS)-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) has a molecular weight of 2044.49 g/mol, XLogP of 21.55, 11 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide;(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) is sourced from PubChem (CID 159616917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).