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

C25H22N4O2 — CID 135132128

IUPAC(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1nc(-c2ccnc3ccccc23)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/C25H22N4O2/c1-14-19-9-8-18-22(25(19,2)12-15(13-26)21(14)30)28-23(29-24(18)31-3)17-10-11-27-20-7-5-4-6-16(17)20/h4-7,10-12,14,19H,8-9H2,1-3H3/t14-,19-,25-/m1/s1
InChIKeyYEKLYBNDXVHNMG-LNMSCABWSA-N
MW410.48 g/mol
LogP4.19
Rot. Bonds2

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

(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135132128) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135132128
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1nc(-c2ccnc3ccccc23)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/C25H22N4O2/c1-14-19-9-8-18-22(25(19,2)12-15(13-26)21(14)30)28-23(29-24(18)31-3)17-10-11-27-20-7-5-4-6-16(17)20/h4-7,10-12,14,19H,8-9H2,1-3H3/t14-,19-,25-/m1/s1
InChIKeyYEKLYBNDXVHNMG-LNMSCABWSA-N
XLogP4.19
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135132128) is (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is COc1nc(-c2ccnc3ccccc23)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C.
What is the InChIKey of (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is YEKLYBNDXVHNMG-LNMSCABWSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-14-19-9-8-18-22(25(19,2)12-15(13-26)21(14)30)28-23(29-24(18)31-3)17-10-11-27-20-7-5-4-6-16(17)20/h4-7,10-12,14,19H,8-9H2,1-3H3/t14-,19-,25-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 410.48 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135132128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).