(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H30N4O — CID 71539000

IUPAC(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C22H30N4O/c1-26-10-8-17(9-11-26)16-4-2-15(3-5-16)12-20(14-23)25-22(27)21-18-6-7-19(13-18)24-21/h2-5,17-21,24H,6-13H2,1H3,(H,25,27)/t18-,19-,20-,21-/m0/s1
InChIKeyLZCFHMQOCHYBGF-TUFLPTIASA-N
MW366.51 g/mol
LogP2.19
Rot. Bonds5

About (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 71539000) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID71539000
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C22H30N4O/c1-26-10-8-17(9-11-26)16-4-2-15(3-5-16)12-20(14-23)25-22(27)21-18-6-7-19(13-18)24-21/h2-5,17-21,24H,6-13H2,1H3,(H,25,27)/t18-,19-,20-,21-/m0/s1
InChIKeyLZCFHMQOCHYBGF-TUFLPTIASA-N
XLogP2.19
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 71535066
(1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 130281043
N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123602382
N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123442011
N-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123977767
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430269
(1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472119
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 91970499
N-[1-cyano-2-[4-(1H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123600134
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(2-methoxyethyl)pyrrolidin-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430831
N-(1-cyano-2-dibenzofuran-2-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123188424
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471941

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 71539000) is (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4CC[C@H]3C4)cc2)CC1.
What is the InChIKey of (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is LZCFHMQOCHYBGF-TUFLPTIASA-N. The full InChI is InChI=1S/C22H30N4O/c1-26-10-8-17(9-11-26)16-4-2-15(3-5-16)12-20(14-23)25-22(27)21-18-6-7-19(13-18)24-21/h2-5,17-21,24H,6-13H2,1H3,(H,25,27)/t18-,19-,20-,21-/m0/s1.
What are the key properties of (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 366.51 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 71539000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).