(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;(6aR,7R,10aS)-4-(dimethylamino)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]methanesulfonamide

C135H130N22O10S — CID 157176437

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;(6aR,7R,10aS)-4-(dimethylamino)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]methanesulfonamide

(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;(6aR,7R,10aS)-4-(dimethylamino)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]methanesulfonamide (PubChem CID 157176437) has the molecular formula C135H130N22O10S and a molecular weight of 2252.74 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;(6aR,7R,10aS)-4-(dimethylamino)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]methanesulfonamide.

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;(6aR,7R,10aS)-4-(dimethylamino)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]methanesulfonamide
• PubChem CID: 157176437
• Molecular Formula: C135H130N22O10S
• Molecular Weight: 2252.74 g/mol
• Exact Mass: 2251.01
• 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;(6aR,7R,10aS)-4-(dimethylamino)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]methanesulfonamide
• 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(N(C)C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(NS(C)(=O)=O)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC4CCCCC4)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C30H30N4O2.C28H28N4O2.C26H25N5O.C26H24N4O2.C25H23N5O3S/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;1-15-19-11-10-18-23(26(19,2)14-21(27-3)22(15)32)29-24(30-25(18)31(4)5)17-12-13-28-20-9-7-6-8-16(17)20;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;1-14-18-10-9-17-22(25(18,2)13-20(26-3)21(14)31)28-23(29-24(17)30-34(4,32)33)16-11-12-27-19-8-6-5-7-15(16)19/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);6-9,12-15,19H,10-11H2,1-2,4-5H3;3-7,10-15,20H,8-9H2,1-2H3,(H2,27,32);5-8,11-14,18H,9-10H2,1-2,4H3,(H,28,29,30)/t18-,23-,30-;17-,22-,28-;15-,19-,26-;15-,20-,26-;14-,18-,25-/m11111/s1
• InChIKey: AOBDPKVTQAOBNA-TVPUQHOKSA-N
• XLogP: 22.68
• TPSA: 436.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2252.74
LogP ≤ 5	22.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

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;(6aR,7R,10aS)-4-(dimethylamino)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]methanesulfonamide?

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;(6aR,7R,10aS)-4-(dimethylamino)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]methanesulfonamide (CID 157176437) 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;(6aR,7R,10aS)-4-(dimethylamino)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]methanesulfonamide.

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;(6aR,7R,10aS)-4-(dimethylamino)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]methanesulfonamide?

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;(6aR,7R,10aS)-4-(dimethylamino)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]methanesulfonamide 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(N(C)C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(NS(C)(=O)=O)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC4CCCCC4)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;(6aR,7R,10aS)-4-(dimethylamino)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]methanesulfonamide?

The InChIKey is AOBDPKVTQAOBNA-TVPUQHOKSA-N. The full InChI is InChI=1S/C30H30N4O2.C28H28N4O2.C26H25N5O.C26H24N4O2.C25H23N5O3S/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;1-15-19-11-10-18-23(26(19,2)14-21(27-3)22(15)32)29-24(30-25(18)31(4)5)17-12-13-28-20-9-7-6-8-16(17)20;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;1-14-18-10-9-17-22(25(18,2)13-20(26-3)21(14)31)28-23(29-24(17)30-34(4,32)33)16-11-12-27-19-8-6-5-7-15(16)19/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);6-9,12-15,19H,10-11H2,1-2,4-5H3;3-7,10-15,20H,8-9H2,1-2H3,(H2,27,32);5-8,11-14,18H,9-10H2,1-2,4H3,(H,28,29,30)/t18-,23-,30-;17-,22-,28-;15-,19-,26-;15-,20-,26-;14-,18-,25-/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;(6aR,7R,10aS)-4-(dimethylamino)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]methanesulfonamide?

(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;(6aR,7R,10aS)-4-(dimethylamino)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]methanesulfonamide has a molecular weight of 2252.74 g/mol, XLogP of 22.68, 14 rotatable bonds, 3 hydrogen bond donors, and 26 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;(6aR,7R,10aS)-4-(dimethylamino)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]methanesulfonamide is sourced from PubChem (CID 157176437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).