(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C28H27N5O — CID 135131891

IUPAC(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-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(N4CCCC4)c3CC[C@H]12
InChIInChI=1S/C28H27N5O/c1-17-22-10-9-21-25(28(22,2)15-18(16-29)24(17)34)31-26(32-27(21)33-13-5-6-14-33)20-11-12-30-23-8-4-3-7-19(20)23/h3-4,7-8,11-12,15,17,22H,5-6,9-10,13-14H2,1-2H3/t17-,22-,28-/m1/s1
InChIKeyHVOMKMXJDWACID-DHBJDBKLSA-N
MW449.56 g/mol
LogP4.78
Rot. Bonds2

About (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131891) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-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-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131891
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-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(N4CCCC4)c3CC[C@H]12
InChIInChI=1S/C28H27N5O/c1-17-22-10-9-21-25(28(22,2)15-18(16-29)24(17)34)31-26(32-27(21)33-13-5-6-14-33)20-11-12-30-23-8-4-3-7-19(20)23/h3-4,7-8,11-12,15,17,22H,5-6,9-10,13-14H2,1-2H3/t17-,22-,28-/m1/s1
InChIKeyHVOMKMXJDWACID-DHBJDBKLSA-N
XLogP4.78
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-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)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-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-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131891) is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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(N4CCCC4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is HVOMKMXJDWACID-DHBJDBKLSA-N. The full InChI is InChI=1S/C28H27N5O/c1-17-22-10-9-21-25(28(22,2)15-18(16-29)24(17)34)31-26(32-27(21)33-13-5-6-14-33)20-11-12-30-23-8-4-3-7-19(20)23/h3-4,7-8,11-12,15,17,22H,5-6,9-10,13-14H2,1-2H3/t17-,22-,28-/m1/s1.
What are the key properties of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 449.56 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyrrolidin-1-yl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).