(6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol

C21H23N5O2 — CID 153485489

IUPAC(6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol
SMILES[C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(OC)nc(Nc4ccncc4)nc3[C@]2(C)C1
InChIInChI=1S/C21H23N5O2/c1-12-15-6-5-14-18(21(15,2)11-16(22-3)17(12)27)25-20(26-19(14)28-4)24-13-7-9-23-10-8-13/h7-10,12,15,27H,5-6,11H2,1-2,4H3,(H,23,24,25,26)/t12-,15-,21-/m1/s1
InChIKeyBRKSODXYFNWQGS-RWCMSOCESA-N
MW377.45 g/mol
LogP4.17
Rot. Bonds3

About (6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol

(6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol (PubChem CID 153485489) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol.

Molecular Properties

Compound Name(6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol
PubChem CID153485489
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name(6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol
SMILES[C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(OC)nc(Nc4ccncc4)nc3[C@]2(C)C1
InChIInChI=1S/C21H23N5O2/c1-12-15-6-5-14-18(21(15,2)11-16(22-3)17(12)27)25-20(26-19(14)28-4)24-13-7-9-23-10-8-13/h7-10,12,15,27H,5-6,11H2,1-2,4H3,(H,23,24,25,26)/t12-,15-,21-/m1/s1
InChIKeyBRKSODXYFNWQGS-RWCMSOCESA-N
XLogP4.17
TPSA84.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol with MolForge

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Related Compounds

(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol
CID 153485605
(6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 163877885
(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 88858849
CID 161091880
CID 161091880
(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(3-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(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)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 165032536
N-[2-[(6aR,7R,10aS)-9-isocyano-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]ethyl]acetamide
CID 158031051
CID 164978239
CID 164978239
(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-2-(2-methoxyphenyl)-7-methyl-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 118291027
(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde
CID 123770266
(6aR,7R,10aR)-4-(4-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 135132087
(5aR,6R,9aR)-7-hydroxy-6,9a-dimethyl-1-(4-methylphenyl)-3-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
CID 159239652
CID 161412221
CID 161412221

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol?
The IUPAC name of (6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol (CID 153485489) is (6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol.
What is the SMILES notation for (6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol?
The canonical SMILES for (6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol is [C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(OC)nc(Nc4ccncc4)nc3[C@]2(C)C1.
What is the InChIKey of (6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol?
The InChIKey is BRKSODXYFNWQGS-RWCMSOCESA-N. The full InChI is InChI=1S/C21H23N5O2/c1-12-15-6-5-14-18(21(15,2)11-16(22-3)17(12)27)25-20(26-19(14)28-4)24-13-7-9-23-10-8-13/h7-10,12,15,27H,5-6,11H2,1-2,4H3,(H,23,24,25,26)/t12-,15-,21-/m1/s1.
What are the key properties of (6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol?
(6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol has a molecular weight of 377.45 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-2-(pyridin-4-ylamino)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol is sourced from PubChem (CID 153485489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).