(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

C27H26N4O — CID 153485551

IUPAC(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
SMILES[C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4ccccc4)nc(-c4ccnc(C)c4)nc3[C@]2(C)C1
InChIInChI=1S/C27H26N4O/c1-16-14-19(12-13-29-16)26-30-23(18-8-6-5-7-9-18)20-10-11-21-17(2)24(32)22(28-4)15-27(21,3)25(20)31-26/h5-9,12-14,17,21,32H,10-11,15H2,1-3H3/t17-,21-,27-/m1/s1
InChIKeyAIBAKWMBIJAPHJ-OYBFMBOMSA-N
MW422.53 g/mol
LogP6.06
Rot. Bonds2

About (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

(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 (PubChem CID 153485551) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153485551
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name(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
SMILES[C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4ccccc4)nc(-c4ccnc(C)c4)nc3[C@]2(C)C1
InChIInChI=1S/C27H26N4O/c1-16-14-19(12-13-29-16)26-30-23(18-8-6-5-7-9-18)20-10-11-21-17(2)24(32)22(28-4)15-27(21,3)25(20)31-26/h5-9,12-14,17,21,32H,10-11,15H2,1-3H3/t17-,21-,27-/m1/s1
InChIKeyAIBAKWMBIJAPHJ-OYBFMBOMSA-N
XLogP6.06
TPSA63.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4ccccc4)nc(-c4ccnc(C)c4)nc3[C@]2(C)C1.
What is the InChIKey of (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?
The InChIKey is AIBAKWMBIJAPHJ-OYBFMBOMSA-N. The full InChI is InChI=1S/C27H26N4O/c1-16-14-19(12-13-29-16)26-30-23(18-8-6-5-7-9-18)20-10-11-21-17(2)24(32)22(28-4)15-27(21,3)25(20)31-26/h5-9,12-14,17,21,32H,10-11,15H2,1-3H3/t17-,21-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.53 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153485551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).