(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C28H23N5O — CID 152929266

IUPAC(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)n(-c4cccnc4)c3CC[C@H]12
InChIInChI=1S/C28H23N5O/c1-17-22-9-10-24-26(28(22,2)14-18(15-29)25(17)34)32-27(33(24)19-6-5-12-30-16-19)21-11-13-31-23-8-4-3-7-20(21)23/h3-8,11-14,16-17,22H,9-10H2,1-2H3/t17-,22-,28-/m1/s1
InChIKeyUKQDOIIVHWDKQQ-DHBJDBKLSA-N
MW445.53 g/mol
LogP4.97
Rot. Bonds2

About (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 152929266) has the molecular formula C28H23N5O and a molecular weight of 445.53 g/mol. Its IUPAC name is (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID152929266
Molecular FormulaC28H23N5O
Molecular Weight445.53 g/mol
Exact Mass445.19
IUPAC Name(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)n(-c4cccnc4)c3CC[C@H]12
InChIInChI=1S/C28H23N5O/c1-17-22-9-10-24-26(28(22,2)14-18(15-29)25(17)34)32-27(33(24)19-6-5-12-30-16-19)21-11-13-31-23-8-4-3-7-20(21)23/h3-8,11-14,16-17,22H,9-10H2,1-2H3/t17-,22-,28-/m1/s1
InChIKeyUKQDOIIVHWDKQQ-DHBJDBKLSA-N
XLogP4.97
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 152929266) is (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)n(-c4cccnc4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is UKQDOIIVHWDKQQ-DHBJDBKLSA-N. The full InChI is InChI=1S/C28H23N5O/c1-17-22-9-10-24-26(28(22,2)14-18(15-29)25(17)34)32-27(33(24)19-6-5-12-30-16-19)21-11-13-31-23-8-4-3-7-20(21)23/h3-8,11-14,16-17,22H,9-10H2,1-2H3/t17-,22-,28-/m1/s1.
What are the key properties of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 445.53 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 152929266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).