(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one

C110H109ClN12O7 — CID 159861976

IUPAC(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccc(OC)cc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)ccc3CC[C@H]2[C@H](CC)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4Cl)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cccnc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(OC)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C24H24N2O2.C23H21ClN2O.C23H22N2O.C22H21N3O.C18H21N3O2/c1-23(2)20-13-9-16-8-12-18(15-6-10-17(28-5)11-7-15)26-21(16)24(20,3)14-19(25-4)22(23)27;1-22(2)19-12-10-14-9-11-17(15-7-5-6-8-16(15)24)26-20(14)23(19,3)13-18(25-4)21(22)27;1-4-17-18-12-10-16-11-13-19(15-8-6-5-7-9-15)25-22(16)23(18,2)14-20(24-3)21(17)26;1-21(2)18-10-8-14-7-9-16(15-6-5-11-24-13-15)25-19(14)22(18,3)12-17(23-4)20(21)26;1-10-20-14-11(16(21-10)23-6)7-8-13-17(2,3)15(22)12(19-5)9-18(13,14)4/h6-8,10-12,14,20H,9,13H2,1-3,5H3;5-9,11,13,19H,10,12H2,1-3H3;5-9,11,13-14,17-18H,4,10,12H2,1-2H3;5-7,9,11-13,18H,8,10H2,1-3H3;9,13H,7-8H2,1-4,6H3/t20-,24-;19-,23-;17-,18-,23-;18-,22-;13-,18-/m00000/s1
InChIKeyNRGLAEAEFLMGJT-GMKBFTOFSA-N
MW1746.61 g/mol
LogP23.01
Rot. Bonds7

About (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one

(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one (PubChem CID 159861976) has the molecular formula C110H109ClN12O7 and a molecular weight of 1746.61 g/mol. Its IUPAC name is (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one.

Molecular Properties

Compound Name(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one
PubChem CID159861976
Molecular FormulaC110H109ClN12O7
Molecular Weight1746.61 g/mol
Exact Mass1744.82
IUPAC Name(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccc(OC)cc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)ccc3CC[C@H]2[C@H](CC)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4Cl)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cccnc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(OC)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C24H24N2O2.C23H21ClN2O.C23H22N2O.C22H21N3O.C18H21N3O2/c1-23(2)20-13-9-16-8-12-18(15-6-10-17(28-5)11-7-15)26-21(16)24(20,3)14-19(25-4)22(23)27;1-22(2)19-12-10-14-9-11-17(15-7-5-6-8-16(15)24)26-20(14)23(19,3)13-18(25-4)21(22)27;1-4-17-18-12-10-16-11-13-19(15-8-6-5-7-9-15)25-22(16)23(18,2)14-20(24-3)21(17)26;1-21(2)18-10-8-14-7-9-16(15-6-5-11-24-13-15)25-19(14)22(18,3)12-17(23-4)20(21)26;1-10-20-14-11(16(21-10)23-6)7-8-13-17(2,3)15(22)12(19-5)9-18(13,14)4/h6-8,10-12,14,20H,9,13H2,1-3,5H3;5-9,11,13,19H,10,12H2,1-3H3;5-9,11,13-14,17-18H,4,10,12H2,1-2H3;5-7,9,11-13,18H,8,10H2,1-3H3;9,13H,7-8H2,1-4,6H3/t20-,24-;19-,23-;17-,18-,23-;18-,22-;13-,18-/m00000/s1
InChIKeyNRGLAEAEFLMGJT-GMKBFTOFSA-N
XLogP23.01
TPSA215.84 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001746.61
LogP ≤ 523.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
The IUPAC name of (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one (CID 159861976) is (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one.
What is the SMILES notation for (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
The canonical SMILES for (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one is [C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccc(OC)cc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)ccc3CC[C@H]2[C@H](CC)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4Cl)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cccnc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(OC)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
The InChIKey is NRGLAEAEFLMGJT-GMKBFTOFSA-N. The full InChI is InChI=1S/C24H24N2O2.C23H21ClN2O.C23H22N2O.C22H21N3O.C18H21N3O2/c1-23(2)20-13-9-16-8-12-18(15-6-10-17(28-5)11-7-15)26-21(16)24(20,3)14-19(25-4)22(23)27;1-22(2)19-12-10-14-9-11-17(15-7-5-6-8-16(15)24)26-20(14)23(19,3)13-18(25-4)21(22)27;1-4-17-18-12-10-16-11-13-19(15-8-6-5-7-9-15)25-22(16)23(18,2)14-20(24-3)21(17)26;1-21(2)18-10-8-14-7-9-16(15-6-5-11-24-13-15)25-19(14)22(18,3)12-17(23-4)20(21)26;1-10-20-14-11(16(21-10)23-6)7-8-13-17(2,3)15(22)12(19-5)9-18(13,14)4/h6-8,10-12,14,20H,9,13H2,1-3,5H3;5-9,11,13,19H,10,12H2,1-3H3;5-9,11,13-14,17-18H,4,10,12H2,1-2H3;5-7,9,11-13,18H,8,10H2,1-3H3;9,13H,7-8H2,1-4,6H3/t20-,24-;19-,23-;17-,18-,23-;18-,22-;13-,18-/m00000/s1.
What are the key properties of (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one has a molecular weight of 1746.61 g/mol, XLogP of 23.01, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one is sourced from PubChem (CID 159861976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).