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

C29H28N4O2 — CID 142378280

IUPAC(6aR,7R,10aS)-4-(cyclobutylmethoxy)-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(OCC4CCC4)c3CC[C@H]12
InChIInChI=1S/C29H28N4O2/c1-17-23-11-10-22-26(29(23,2)14-19(15-30)25(17)34)32-27(33-28(22)35-16-18-6-5-7-18)21-12-13-31-24-9-4-3-8-20(21)24/h3-4,8-9,12-14,17-18,23H,5-7,10-11,16H2,1-2H3/t17-,23-,29-/m1/s1
InChIKeyOHQNHCCPCJQJOK-QZZDXIJXSA-N
MW464.57 g/mol
LogP5.36
Rot. Bonds4

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

(6aR,7R,10aS)-4-(cyclobutylmethoxy)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 142378280) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(cyclobutylmethoxy)-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-(cyclobutylmethoxy)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID142378280
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name(6aR,7R,10aS)-4-(cyclobutylmethoxy)-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(OCC4CCC4)c3CC[C@H]12
InChIInChI=1S/C29H28N4O2/c1-17-23-11-10-22-26(29(23,2)14-19(15-30)25(17)34)32-27(33-28(22)35-16-18-6-5-7-18)21-12-13-31-24-9-4-3-8-20(21)24/h3-4,8-9,12-14,17-18,23H,5-7,10-11,16H2,1-2H3/t17-,23-,29-/m1/s1
InChIKeyOHQNHCCPCJQJOK-QZZDXIJXSA-N
XLogP5.36
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-4-(cyclobutylmethoxy)-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-(cyclobutylmethoxy)-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-(cyclobutylmethoxy)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 142378280) is (6aR,7R,10aS)-4-(cyclobutylmethoxy)-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-(cyclobutylmethoxy)-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-(cyclobutylmethoxy)-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(OCC4CCC4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-(cyclobutylmethoxy)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is OHQNHCCPCJQJOK-QZZDXIJXSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-17-23-11-10-22-26(29(23,2)14-19(15-30)25(17)34)32-27(33-28(22)35-16-18-6-5-7-18)21-12-13-31-24-9-4-3-8-20(21)24/h3-4,8-9,12-14,17-18,23H,5-7,10-11,16H2,1-2H3/t17-,23-,29-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(cyclobutylmethoxy)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-(cyclobutylmethoxy)-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 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-(cyclobutylmethoxy)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 142378280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).