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

C30H30N4O2 — CID 146502809

IUPAC(6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1cc(-c2nc(OC3CCCC3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C30H30N4O2/c1-17-14-23(21-10-6-7-11-25(21)32-17)28-33-27-22(29(34-28)36-20-8-4-5-9-20)12-13-24-18(2)26(35)19(16-31)15-30(24,27)3/h6-7,10-11,14-15,18,20,24H,4-5,8-9,12-13H2,1-3H3/t18-,24-,30-/m1/s1
InChIKeyGWMKLTOAHKWXDL-DDTSJLOESA-N
MW478.60 g/mol
LogP5.81
Rot. Bonds3

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

(6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 146502809) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID146502809
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name(6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1cc(-c2nc(OC3CCCC3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C30H30N4O2/c1-17-14-23(21-10-6-7-11-25(21)32-17)28-33-27-22(29(34-28)36-20-8-4-5-9-20)12-13-24-18(2)26(35)19(16-31)15-30(24,27)3/h6-7,10-11,14-15,18,20,24H,4-5,8-9,12-13H2,1-3H3/t18-,24-,30-/m1/s1
InChIKeyGWMKLTOAHKWXDL-DDTSJLOESA-N
XLogP5.81
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 146502809) is (6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is Cc1cc(-c2nc(OC3CCCC3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)c2ccccc2n1.
What is the InChIKey of (6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is GWMKLTOAHKWXDL-DDTSJLOESA-N. The full InChI is InChI=1S/C30H30N4O2/c1-17-14-23(21-10-6-7-11-25(21)32-17)28-33-27-22(29(34-28)36-20-8-4-5-9-20)12-13-24-18(2)26(35)19(16-31)15-30(24,27)3/h6-7,10-11,14-15,18,20,24H,4-5,8-9,12-13H2,1-3H3/t18-,24-,30-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 478.60 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 146502809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).