(4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile

C15H15N3 — CID 40921499

IUPAC(4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
SMILESN#CC1(C#N)Cc2ccccc2N2CCCC[C@H]21
InChIInChI=1S/C15H15N3/c16-10-15(11-17)9-12-5-1-2-6-13(12)18-8-4-3-7-14(15)18/h1-2,5-6,14H,3-4,7-9H2/t14-/m0/s1
InChIKeyLEPDRWOYLDUYHW-AWEZNQCLSA-N
MW237.31 g/mol
LogP2.64
Rot. Bonds

About (4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile

(4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile (PubChem CID 40921499) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is (4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile.

Molecular Properties

Compound Name(4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
PubChem CID40921499
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name(4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
SMILESN#CC1(C#N)Cc2ccccc2N2CCCC[C@H]21
InChIInChI=1S/C15H15N3/c16-10-15(11-17)9-12-5-1-2-6-13(12)18-8-4-3-7-14(15)18/h1-2,5-6,14H,3-4,7-9H2/t14-/m0/s1
InChIKeyLEPDRWOYLDUYHW-AWEZNQCLSA-N
XLogP2.64
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
CID 11064422
7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile
CID 4980050
(4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
CID 7777130
4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
CID 4782707
(3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
CID 40730381
1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone
CID 164667773
spiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 11380195
(3'aR)-spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 2037810
1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 17037322
(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7678233
(3aR,4R)-4-(4-oxo-3H-quinazolin-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
CID 135612591
(4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
CID 25349883

Frequently Asked Questions

What is the IUPAC name of (4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile?
The IUPAC name of (4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile (CID 40921499) is (4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile.
What is the SMILES notation for (4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile?
The canonical SMILES for (4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile is N#CC1(C#N)Cc2ccccc2N2CCCC[C@H]21.
What is the InChIKey of (4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile?
The InChIKey is LEPDRWOYLDUYHW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15N3/c16-10-15(11-17)9-12-5-1-2-6-13(12)18-8-4-3-7-14(15)18/h1-2,5-6,14H,3-4,7-9H2/t14-/m0/s1.
What are the key properties of (4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile?
(4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile has a molecular weight of 237.31 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile is sourced from PubChem (CID 40921499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).