3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile

C25H34N4O2 — CID 166560557

IUPAC3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile
SMILESCOc1cc2nc3c(c(NC4CCN(CCC#N)CC4)c2cc1OC)CCCCCC3
InChIInChI=1S/C25H34N4O2/c1-30-23-16-20-22(17-24(23)31-2)28-21-9-6-4-3-5-8-19(21)25(20)27-18-10-14-29(15-11-18)13-7-12-26/h16-18H,3-11,13-15H2,1-2H3,(H,27,28)
InChIKeyMSXYXTVJZBEMKV-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.70
Rot. Bonds6

About 3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile

3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile (PubChem CID 166560557) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile
PubChem CID166560557
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile
SMILESCOc1cc2nc3c(c(NC4CCN(CCC#N)CC4)c2cc1OC)CCCCCC3
InChIInChI=1S/C25H34N4O2/c1-30-23-16-20-22(17-24(23)31-2)28-21-9-6-4-3-5-8-19(21)25(20)27-18-10-14-29(15-11-18)13-7-12-26/h16-18H,3-11,13-15H2,1-2H3,(H,27,28)
InChIKeyMSXYXTVJZBEMKV-UHFFFAOYSA-N
XLogP4.70
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile with MolForge

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Related Compounds

2-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]piperidin-1-yl]ethanol
CID 147327134
9-[(1-ethylpiperidin-4-yl)amino]-2-methoxy-5,6,7,8-tetrahydroacridine-3-carbonitrile
CID 166560815
N-cyclobutyl-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydroacridin-9-amine
CID 175854650
2-methoxy-9-[(1-methylpiperidin-4-yl)amino]-5,6,7,8-tetrahydroacridine-3-carbonitrile
CID 166560629
6-ethoxy-N-(1-ethylpiperidin-4-yl)-7-methoxy-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 166560804
6-ethyl-7-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 166560652
6-chloro-7-methoxy-N-(1-methylpiperidin-4-yl)-1,2,3,4-tetrahydroacridin-9-amine
CID 166560741
N-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6,7-dimethoxy-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 166560553
4-[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]-1-methylpiperidin-2-one
CID 130345852
2-methoxy-N-methyl-3-(3-pyrrolidin-1-ylpropoxy)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-amine
CID 155284199
N-[1-(3-chlorophenyl)piperidin-4-yl]-6,7-dimethoxy-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 153164660
1-[4-[(6,7-dimethoxy-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)amino]piperidin-1-yl]-2-phenylmethoxyethanone
CID 166560744

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile (CID 166560557) is 3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile is COc1cc2nc3c(c(NC4CCN(CCC#N)CC4)c2cc1OC)CCCCCC3.
What is the InChIKey of 3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile?
The InChIKey is MSXYXTVJZBEMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-30-23-16-20-22(17-24(23)31-2)28-21-9-6-4-3-5-8-19(21)25(20)27-18-10-14-29(15-11-18)13-7-12-26/h16-18H,3-11,13-15H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile?
3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile has a molecular weight of 422.57 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3-dimethoxy-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-yl)amino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 166560557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).