(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C22H22N4O — CID 157199745

IUPAC(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(C)c4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C22H22N4O/c1-12-10-15(8-9-24-12)21-25-14(3)16-6-7-17-13(2)19(27)18(23-5)11-22(17,4)20(16)26-21/h8-11,13,17H,6-7H2,1-4H3/t13-,17-,22-/m1/s1
InChIKeyRGQGUHYPBFSOFL-NYFKNOIKSA-N
MW358.45 g/mol
LogP4.00
Rot. Bonds1

About (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-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 157199745) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
PubChem CID157199745
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(C)c4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C22H22N4O/c1-12-10-15(8-9-24-12)21-25-14(3)16-6-7-17-13(2)19(27)18(23-5)11-22(17,4)20(16)26-21/h8-11,13,17H,6-7H2,1-4H3/t13-,17-,22-/m1/s1
InChIKeyRGQGUHYPBFSOFL-NYFKNOIKSA-N
XLogP4.00
TPSA60.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(4,6-dimethylquinazolin-2-yl)amino]-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
CID 631488
(6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 118291647
7-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydroquinazolin-5(6H)-one
CID 665531
2-(3,4-dihydroisoquinolin-2(1H)-yl)-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
CID 4602970
7-methyl-2-[(6-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-quinazolin-5-one
CID 57388979
IDH1 Inhibitor 2
CID 118290999
(6aR,7R,10aS)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131200
(6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 135131274
(6aR,7R,10aS)-4-benzyl-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131555
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131593
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131618
(5aR,6R,9aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
CID 135131714

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 157199745) is (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(C)c4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The InChIKey is RGQGUHYPBFSOFL-NYFKNOIKSA-N. The full InChI is InChI=1S/C22H22N4O/c1-12-10-15(8-9-24-12)21-25-14(3)16-6-7-17-13(2)19(27)18(23-5)11-22(17,4)20(16)26-21/h8-11,13,17H,6-7H2,1-4H3/t13-,17-,22-/m1/s1.
What are the key properties of (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-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 358.45 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 157199745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).