3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile

C16H27N3 — CID 102727930

IUPAC3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(N2CCC[C@H]3CCCC[C@H]32)C1
InChIInChI=1S/C16H27N3/c1-18-16(12-17)9-8-14(11-16)19-10-4-6-13-5-2-3-7-15(13)19/h13-15,18H,2-11H2,1H3/t13-,14?,15-,16?/m1/s1
InChIKeyPMNNGBVQQVDNMB-YHNBSYBMSA-N
MW261.41 g/mol
LogP2.68
Rot. Bonds2

About 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile

3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile (PubChem CID 102727930) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile
PubChem CID102727930
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(N2CCC[C@H]3CCCC[C@H]32)C1
InChIInChI=1S/C16H27N3/c1-18-16(12-17)9-8-14(11-16)19-10-4-6-13-5-2-3-7-15(13)19/h13-15,18H,2-11H2,1H3/t13-,14?,15-,16?/m1/s1
InChIKeyPMNNGBVQQVDNMB-YHNBSYBMSA-N
XLogP2.68
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile with MolForge

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Related Compounds

3-(2-cyclopentylpyrrolidin-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625200
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639789
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile
CID 102727945
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79639170
1-(methylamino)-3-(2-propan-2-ylpyrrolidin-1-yl)cyclohexane-1-carbonitrile
CID 79625593
[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(methylamino)cyclopentyl]methanol
CID 79656071
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625800
3-(2-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639998
1-(methylamino)-3-[3-(trifluoromethyl)piperidin-1-yl]cyclopentane-1-carbonitrile
CID 79639086
[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(methylamino)cyclohexyl]methanol
CID 79640172
1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79625510
1-(methylamino)-3-(4-propylpiperidin-1-yl)cyclopentane-1-carbonitrile
CID 79639682

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile (CID 102727930) is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile is CNC1(C#N)CCC(N2CCC[C@H]3CCCC[C@H]32)C1.
What is the InChIKey of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile?
The InChIKey is PMNNGBVQQVDNMB-YHNBSYBMSA-N. The full InChI is InChI=1S/C16H27N3/c1-18-16(12-17)9-8-14(11-16)19-10-4-6-13-5-2-3-7-15(13)19/h13-15,18H,2-11H2,1H3/t13-,14?,15-,16?/m1/s1.
What are the key properties of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile?
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile has a molecular weight of 261.41 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 102727930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).