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

C29H28N4O2 — CID 146502861

IUPAC(6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-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(OC4CCCC4)c3CC[C@H]12
InChIInChI=1S/C29H28N4O2/c1-17-23-12-11-22-26(29(23,2)15-18(16-30)25(17)34)32-27(33-28(22)35-19-7-3-4-8-19)21-13-14-31-24-10-6-5-9-20(21)24/h5-6,9-10,13-15,17,19,23H,3-4,7-8,11-12H2,1-2H3/t17-,23-,29-/m1/s1
InChIKeyFKODUJLRKWHTCI-QZZDXIJXSA-N
MW464.57 g/mol
LogP5.50
Rot. Bonds3

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

(6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 146502861) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-cyclopentyloxy-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-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID146502861
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name(6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-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(OC4CCCC4)c3CC[C@H]12
InChIInChI=1S/C29H28N4O2/c1-17-23-12-11-22-26(29(23,2)15-18(16-30)25(17)34)32-27(33-28(22)35-19-7-3-4-8-19)21-13-14-31-24-10-6-5-9-20(21)24/h5-6,9-10,13-15,17,19,23H,3-4,7-8,11-12H2,1-2H3/t17-,23-,29-/m1/s1
InChIKeyFKODUJLRKWHTCI-QZZDXIJXSA-N
XLogP5.50
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-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-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 146502861) is (6aR,7R,10aS)-4-cyclopentyloxy-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-cyclopentyloxy-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-cyclopentyloxy-7,10a-dimethyl-8-oxo-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(OC4CCCC4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is FKODUJLRKWHTCI-QZZDXIJXSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-17-23-12-11-22-26(29(23,2)15-18(16-30)25(17)34)32-27(33-28(22)35-19-7-3-4-8-19)21-13-14-31-24-10-6-5-9-20(21)24/h5-6,9-10,13-15,17,19,23H,3-4,7-8,11-12H2,1-2H3/t17-,23-,29-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-cyclopentyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 464.57 g/mol, XLogP of 5.50, 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-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 146502861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).