(1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C23H30N6O — CID 170508293

IUPAC(1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)CC[C@]1(C(=O)NCCc2cnc[nH]2)C[C@H]2CC[C@@H]1N2c1ccc(C#N)cn1
InChIInChI=1S/C23H30N6O/c1-16(2)7-9-23(22(30)26-10-8-18-14-25-15-28-18)11-19-4-5-20(23)29(19)21-6-3-17(12-24)13-27-21/h3,6,13-16,19-20H,4-5,7-11H2,1-2H3,(H,25,28)(H,26,30)/t19-,20+,23+/m1/s1
InChIKeyVRENDWXCRKVXDZ-QTEQDKRBSA-N
MW406.53 g/mol
LogP3.20
Rot. Bonds8

About (1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 170508293) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is (1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID170508293
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name(1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)CC[C@]1(C(=O)NCCc2cnc[nH]2)C[C@H]2CC[C@@H]1N2c1ccc(C#N)cn1
InChIInChI=1S/C23H30N6O/c1-16(2)7-9-23(22(30)26-10-8-18-14-25-15-28-18)11-19-4-5-20(23)29(19)21-6-3-17(12-24)13-27-21/h3,6,13-16,19-20H,4-5,7-11H2,1-2H3,(H,25,28)(H,26,30)/t19-,20+,23+/m1/s1
InChIKeyVRENDWXCRKVXDZ-QTEQDKRBSA-N
XLogP3.20
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 171713129
(1R,2R,4S)-7-(2,5-dimethylfuran-3-carbonyl)-2-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 146042950
2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
CID 170506998
N-[2-(1H-imidazol-5-yl)ethyl]-1,4-dimethylpiperidine-4-carboxamide
CID 74237071
(1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170510026
6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
CID 167423720
(1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 155496272
6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile
CID 63770111
3-[1-(5-cyano-2-pyridinyl)piperidin-3-yl]butanoic acid
CID 81046783
N-[2-(1H-imidazol-5-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 65231406
6-[2-hydroxy-1-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile
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CID 97135466

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 170508293) is (1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC(C)CC[C@]1(C(=O)NCCc2cnc[nH]2)C[C@H]2CC[C@@H]1N2c1ccc(C#N)cn1.
What is the InChIKey of (1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is VRENDWXCRKVXDZ-QTEQDKRBSA-N. The full InChI is InChI=1S/C23H30N6O/c1-16(2)7-9-23(22(30)26-10-8-18-14-25-15-28-18)11-19-4-5-20(23)29(19)21-6-3-17(12-24)13-27-21/h3,6,13-16,19-20H,4-5,7-11H2,1-2H3,(H,25,28)(H,26,30)/t19-,20+,23+/m1/s1.
What are the key properties of (1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 170508293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).