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

C30H24N4O — CID 135131767

IUPAC(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C30H24N4O/c1-18-24-13-12-23-26(19-8-4-3-5-9-19)33-29(22-14-15-32-25-11-7-6-10-21(22)25)34-28(23)30(24,2)16-20(17-31)27(18)35/h3-11,14-16,18,24H,12-13H2,1-2H3/t18-,24-,30-/m1/s1
InChIKeyQWVWCOCJECYASW-DDTSJLOESA-N
MW456.55 g/mol
LogP5.85
Rot. Bonds2

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

(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131767) has the molecular formula C30H24N4O and a molecular weight of 456.55 g/mol. Its IUPAC name is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131767
Molecular FormulaC30H24N4O
Molecular Weight456.55 g/mol
Exact Mass456.20
IUPAC Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C30H24N4O/c1-18-24-13-12-23-26(19-8-4-3-5-9-19)33-29(22-14-15-32-25-11-7-6-10-21(22)25)34-28(23)30(24,2)16-20(17-31)27(18)35/h3-11,14-16,18,24H,12-13H2,1-2H3/t18-,24-,30-/m1/s1
InChIKeyQWVWCOCJECYASW-DDTSJLOESA-N
XLogP5.85
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131767) is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is QWVWCOCJECYASW-DDTSJLOESA-N. The full InChI is InChI=1S/C30H24N4O/c1-18-24-13-12-23-26(19-8-4-3-5-9-19)33-29(22-14-15-32-25-11-7-6-10-21(22)25)34-28(23)30(24,2)16-20(17-31)27(18)35/h3-11,14-16,18,24H,12-13H2,1-2H3/t18-,24-,30-/m1/s1.
What are the key properties of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 456.55 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 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-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).