(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide

C26H24N4O2 — CID 146502899

IUPAC(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide
SMILESC[C@H]1C(=O)C(C(N)=O)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C26H24N4O2/c1-15-20-9-8-18-21(16-6-4-3-5-7-16)29-25(17-10-12-28-13-11-17)30-23(18)26(20,2)14-19(22(15)31)24(27)32/h3-7,10-15,20H,8-9H2,1-2H3,(H2,27,32)/t15-,20-,26-/m1/s1
InChIKeyAHDKLJARQXFXTP-YJBDGANESA-N
MW424.50 g/mol
LogP3.66
Rot. Bonds3

About (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide

(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide (PubChem CID 146502899) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide
PubChem CID146502899
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide
SMILESC[C@H]1C(=O)C(C(N)=O)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C26H24N4O2/c1-15-20-9-8-18-21(16-6-4-3-5-7-16)29-25(17-10-12-28-13-11-17)30-23(18)26(20,2)14-19(22(15)31)24(27)32/h3-7,10-15,20H,8-9H2,1-2H3,(H2,27,32)/t15-,20-,26-/m1/s1
InChIKeyAHDKLJARQXFXTP-YJBDGANESA-N
XLogP3.66
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide 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,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide?
The IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide (CID 146502899) is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide.
What is the SMILES notation for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide?
The canonical SMILES for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide is C[C@H]1C(=O)C(C(N)=O)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide?
The InChIKey is AHDKLJARQXFXTP-YJBDGANESA-N. The full InChI is InChI=1S/C26H24N4O2/c1-15-20-9-8-18-21(16-6-4-3-5-7-16)29-25(17-10-12-28-13-11-17)30-23(18)26(20,2)14-19(22(15)31)24(27)32/h3-7,10-15,20H,8-9H2,1-2H3,(H2,27,32)/t15-,20-,26-/m1/s1.
What are the key properties of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide?
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carboxamide is sourced from PubChem (CID 146502899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).