(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

C27H23N5OS — CID 153485605

IUPAC(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
SMILES[C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4nccs4)nc(-c4ccnc5ccccc45)nc3[C@]2(C)C1
InChIInChI=1S/C27H23N5OS/c1-15-19-9-8-18-22(26-30-12-13-34-26)31-25(17-10-11-29-20-7-5-4-6-16(17)20)32-24(18)27(19,2)14-21(28-3)23(15)33/h4-7,10-13,15,19,33H,8-9,14H2,1-2H3/t15-,19-,27-/m1/s1
InChIKeyNOPICDMCVHSORU-NIGURAHDSA-N
MW465.58 g/mol
LogP6.36
Rot. Bonds2

About (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

(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 (PubChem CID 153485605) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153485605
Molecular FormulaC27H23N5OS
Molecular Weight465.58 g/mol
Exact Mass465.16
IUPAC Name(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
SMILES[C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4nccs4)nc(-c4ccnc5ccccc45)nc3[C@]2(C)C1
InChIInChI=1S/C27H23N5OS/c1-15-19-9-8-18-22(26-30-12-13-34-26)31-25(17-10-11-29-20-7-5-4-6-16(17)20)32-24(18)27(19,2)14-21(28-3)23(15)33/h4-7,10-13,15,19,33H,8-9,14H2,1-2H3/t15-,19-,27-/m1/s1
InChIKeyNOPICDMCVHSORU-NIGURAHDSA-N
XLogP6.36
TPSA76.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-4-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol
CID 153485551
(6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol
CID 153485612
(6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 153485662
(6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol
CID 146542061
(1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile
CID 135132149
(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
CID 161091880
CID 161091880
(6aR,7R,10aR)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 135131910
(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 153485508
4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-4-yl]-N-benzyl-N-methylbenzamide
CID 153485588
(6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide
CID 137293856
(6aR,7R,10aS)-4-cyclohexyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 147689958

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4nccs4)nc(-c4ccnc5ccccc45)nc3[C@]2(C)C1.
What is the InChIKey of (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?
The InChIKey is NOPICDMCVHSORU-NIGURAHDSA-N. The full InChI is InChI=1S/C27H23N5OS/c1-15-19-9-8-18-22(26-30-12-13-34-26)31-25(17-10-11-29-20-7-5-4-6-16(17)20)32-24(18)27(19,2)14-21(28-3)23(15)33/h4-7,10-13,15,19,33H,8-9,14H2,1-2H3/t15-,19-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.58 g/mol, XLogP of 6.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153485605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).