[(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone

C18H23N5O — CID 139020528

IUPAC[(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone
SMILESC[C@@H]1CN(c2ccccn2)C[C@H]1C(=O)N1CCCc2[nH]ncc2C1
InChIInChI=1S/C18H23N5O/c1-13-10-23(17-6-2-3-7-19-17)12-15(13)18(24)22-8-4-5-16-14(11-22)9-20-21-16/h2-3,6-7,9,13,15H,4-5,8,10-12H2,1H3,(H,20,21)/t13-,15-/m1/s1
InChIKeyOIAILXIXNLWDAC-UKRRQHHQSA-N
MW325.42 g/mol
LogP1.85
Rot. Bonds2

About [(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone

[(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone (PubChem CID 139020528) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is [(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone
PubChem CID139020528
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name[(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone
SMILESC[C@@H]1CN(c2ccccn2)C[C@H]1C(=O)N1CCCc2[nH]ncc2C1
InChIInChI=1S/C18H23N5O/c1-13-10-23(17-6-2-3-7-19-17)12-15(13)18(24)22-8-4-5-16-14(11-22)9-20-21-16/h2-3,6-7,9,13,15H,4-5,8,10-12H2,1H3,(H,20,21)/t13-,15-/m1/s1
InChIKeyOIAILXIXNLWDAC-UKRRQHHQSA-N
XLogP1.85
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydropyrrolo[2,3-c]pyridin-1-yl-[(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]methanone
CID 167893739
3-(cyclopropylmethyl)-1-[(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidine-3-carbonyl]imidazolidin-4-one
CID 128987415
(3S,4S)-4-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-pyridin-2-ylpyrrolidine-3-carboxamide
CID 136581855
1-(1-pyridin-2-ylpiperidin-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-6-yl)urea
CID 127461155
(3S,4S)-N-[2-(dimethylamino)-3-pyridinyl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide
CID 154798977
(3S,4S)-4-methyl-N-(4-methyl-3-pyridinyl)-1-pyridin-2-ylpyrrolidine-3-carboxamide
CID 128977351
(3S,4S)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide
CID 167792405
(3-methylpiperidin-1-yl)-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]methanone
CID 109262221
2-[(1S,2R)-2-aminocyclopentyl]-1-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)ethanone
CID 167905887
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 99936128
[(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 93123194
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone?
The IUPAC name of [(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone (CID 139020528) is [(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone.
What is the SMILES notation for [(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone?
The canonical SMILES for [(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone is C[C@@H]1CN(c2ccccn2)C[C@H]1C(=O)N1CCCc2[nH]ncc2C1.
What is the InChIKey of [(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone?
The InChIKey is OIAILXIXNLWDAC-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H23N5O/c1-13-10-23(17-6-2-3-7-19-17)12-15(13)18(24)22-8-4-5-16-14(11-22)9-20-21-16/h2-3,6-7,9,13,15H,4-5,8,10-12H2,1H3,(H,20,21)/t13-,15-/m1/s1.
What are the key properties of [(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone?
[(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone has a molecular weight of 325.42 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-methyl-1-pyridin-2-ylpyrrolidin-3-yl]-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl)methanone is sourced from PubChem (CID 139020528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).