2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile

C20H27N5 — CID 100639693

IUPAC2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
SMILESCN(C)[C@@H](CNc1nc2c(c(C#N)c1C#N)CCCCCC2)C1CC1
InChIInChI=1S/C20H27N5/c1-25(2)19(14-9-10-14)13-23-20-17(12-22)16(11-21)15-7-5-3-4-6-8-18(15)24-20/h14,19H,3-10,13H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyAOXYWWMBJMHAQH-IBGZPJMESA-N
MW337.47 g/mol
LogP3.24
Rot. Bonds5

About 2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile

2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile (PubChem CID 100639693) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
PubChem CID100639693
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
SMILESCN(C)[C@@H](CNc1nc2c(c(C#N)c1C#N)CCCCCC2)C1CC1
InChIInChI=1S/C20H27N5/c1-25(2)19(14-9-10-14)13-23-20-17(12-22)16(11-21)15-7-5-3-4-6-8-18(15)24-20/h14,19H,3-10,13H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyAOXYWWMBJMHAQH-IBGZPJMESA-N
XLogP3.24
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile with MolForge

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Related Compounds

2-[(3-hydroxy-1-methylpyrrolidin-3-yl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
CID 167761000
2-[(2-amino-3-pyridinyl)methylamino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
CID 122153997
2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile
CID 97120520
2-[3-(2,2-difluoroethyl)azetidin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile
CID 128902050
2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 107815193
2-(benzylamino)-4-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 139087167
N'-(5-chloro-2-methoxypyrimidin-4-yl)-1-cyclopropyl-N,N-dimethylethane-1,2-diamine
CID 133454072
1-cyclopropyl-N,N-dimethyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine
CID 133454114
3-(2-hydroxyethylamino)-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 3797618
N-(3-cyano-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)acetamide
CID 711450
3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile
CID 82611386
4-(4-chlorophenyl)-2-(methylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56933567

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
The IUPAC name of 2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile (CID 100639693) is 2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile.
What is the SMILES notation for 2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
The canonical SMILES for 2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile is CN(C)[C@@H](CNc1nc2c(c(C#N)c1C#N)CCCCCC2)C1CC1.
What is the InChIKey of 2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
The InChIKey is AOXYWWMBJMHAQH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27N5/c1-25(2)19(14-9-10-14)13-23-20-17(12-22)16(11-21)15-7-5-3-4-6-8-18(15)24-20/h14,19H,3-10,13H2,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of 2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile?
2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile has a molecular weight of 337.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3,4-dicarbonitrile is sourced from PubChem (CID 100639693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).