(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C166H138F3N19O5 — CID 161368859

About (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 161368859) has the molecular formula C166H138F3N19O5 and a molecular weight of 2536.05 g/mol. Its IUPAC name is (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 161368859
• Molecular Formula: C166H138F3N19O5
• Molecular Weight: 2536.05 g/mol
• Exact Mass: 2534.11
• IUPAC Name: (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccc(-c5ccccc5)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccc(C(C)C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4cccc(-c5ccccc5)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4cccc(C(C)C)c4)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/2C36H28N4O.2C33H30N4O.C28H22F3N3O/c1-22-29-17-16-28-32(25-13-9-12-24(20-25)23-10-5-4-6-11-23)39-35(27-18-19-38-30-15-8-7-14-26(27)30)40-34(28)36(29,2)21-31(37-3)33(22)41;1-22-29-18-17-28-32(25-15-13-24(14-16-25)23-9-5-4-6-10-23)39-35(27-19-20-38-30-12-8-7-11-26(27)30)40-34(28)36(29,2)21-31(37-3)33(22)41;1-19(2)21-9-8-10-22(17-21)29-25-13-14-26-20(3)30(38)28(34-5)18-33(26,4)31(25)37-32(36-29)24-15-16-35-27-12-7-6-11-23(24)27;1-19(2)21-10-12-22(13-11-21)29-25-14-15-26-20(3)30(38)28(34-5)18-33(26,4)31(25)37-32(36-29)24-16-17-35-27-9-7-6-8-23(24)27;1-16-21-14-13-20-23(17-7-5-4-6-8-17)33-26(18-9-11-19(12-10-18)28(29,30)31)34-25(20)27(21,2)15-22(32-3)24(16)35/h4-15,18-22,29H,16-17H2,1-2H3;4-16,19-22,29H,17-18H2,1-2H3;6-12,15-20,26H,13-14H2,1-4H3;6-13,16-20,26H,14-15H2,1-4H3;4-12,15-16,21H,13-14H2,1-2H3/t2*22-,29-,36-;2*20-,26-,33-;16-,21-,27-/m11111/s1
• InChIKey: VQEULTLYMVITRP-LBHLMHTOSA-N
• XLogP: 37.06
• TPSA: 287.61 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2536.05
LogP ≤ 5	37.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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)-9-isocyano-7,10a-dimethyl-4-(3-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 161368859) is (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccc(-c5ccccc5)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccc(C(C)C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4cccc(-c5ccccc5)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4cccc(C(C)C)c4)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is VQEULTLYMVITRP-LBHLMHTOSA-N. The full InChI is InChI=1S/2C36H28N4O.2C33H30N4O.C28H22F3N3O/c1-22-29-17-16-28-32(25-13-9-12-24(20-25)23-10-5-4-6-11-23)39-35(27-18-19-38-30-15-8-7-14-26(27)30)40-34(28)36(29,2)21-31(37-3)33(22)41;1-22-29-18-17-28-32(25-15-13-24(14-16-25)23-9-5-4-6-10-23)39-35(27-19-20-38-30-12-8-7-11-26(27)30)40-34(28)36(29,2)21-31(37-3)33(22)41;1-19(2)21-9-8-10-22(17-21)29-25-13-14-26-20(3)30(38)28(34-5)18-33(26,4)31(25)37-32(36-29)24-15-16-35-27-12-7-6-11-23(24)27;1-19(2)21-10-12-22(13-11-21)29-25-14-15-26-20(3)30(38)28(34-5)18-33(26,4)31(25)37-32(36-29)24-16-17-35-27-9-7-6-8-23(24)27;1-16-21-14-13-20-23(17-7-5-4-6-8-17)33-26(18-9-11-19(12-10-18)28(29,30)31)34-25(20)27(21,2)15-22(32-3)24(16)35/h4-15,18-22,29H,16-17H2,1-2H3;4-16,19-22,29H,17-18H2,1-2H3;6-12,15-20,26H,13-14H2,1-4H3;6-13,16-20,26H,14-15H2,1-4H3;4-12,15-16,21H,13-14H2,1-2H3/t2*22-,29-,36-;2*20-,26-,33-;16-,21-,27-/m11111/s1.

What are the key properties of (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 2536.05 g/mol, XLogP of 37.06, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-phenylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 161368859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).