[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride

C26H31ClN6O — CID 140791071

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride
SMILESCc1cc2c(cc1C(=O)N1CCC[C@@H](N)C1)nc(-c1cc3ncccc3n1CC1CC1)n2C.Cl
InChIInChI=1S/C26H30N6O.ClH/c1-16-11-23-21(12-19(16)26(33)31-10-4-5-18(27)15-31)29-25(30(23)2)24-13-20-22(6-3-9-28-20)32(24)14-17-7-8-17;/h3,6,9,11-13,17-18H,4-5,7-8,10,14-15,27H2,1-2H3;1H/t18-;/m1./s1
InChIKeyHGOOBKOWNGFQOU-GMUIIQOCSA-N
MW479.03 g/mol
LogP4.29
Rot. Bonds4

About [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride (PubChem CID 140791071) has the molecular formula C26H31ClN6O and a molecular weight of 479.03 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride
PubChem CID140791071
Molecular FormulaC26H31ClN6O
Molecular Weight479.03 g/mol
Exact Mass478.22
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride
SMILESCc1cc2c(cc1C(=O)N1CCC[C@@H](N)C1)nc(-c1cc3ncccc3n1CC1CC1)n2C.Cl
InChIInChI=1S/C26H30N6O.ClH/c1-16-11-23-21(12-19(16)26(33)31-10-4-5-18(27)15-31)29-25(30(23)2)24-13-20-22(6-3-9-28-20)32(24)14-17-7-8-17;/h3,6,9,11-13,17-18H,4-5,7-8,10,14-15,27H2,1-2H3;1H/t18-;/m1./s1
InChIKeyHGOOBKOWNGFQOU-GMUIIQOCSA-N
XLogP4.29
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone
CID 129231277
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 72725333
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 130366803
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 130366839
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-hydroxy-1-methylbenzimidazol-5-yl]methanone
CID 134481914
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702932
1-[(3S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]but-3-en-2-one
CID 153031535
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-difluoroindol-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]methanone
CID 129223753
[(3S,4S)-3-amino-4-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone;sulfane
CID 158885389
(3-aminopiperidin-1-yl)-[2-(1-ethyl-5-hydroxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 123925395
benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 134219551
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(1-propan-2-ylindol-2-yl)benzimidazol-5-yl]methanone
CID 135355682

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride (CID 140791071) is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride is Cc1cc2c(cc1C(=O)N1CCC[C@@H](N)C1)nc(-c1cc3ncccc3n1CC1CC1)n2C.Cl.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride?
The InChIKey is HGOOBKOWNGFQOU-GMUIIQOCSA-N. The full InChI is InChI=1S/C26H30N6O.ClH/c1-16-11-23-21(12-19(16)26(33)31-10-4-5-18(27)15-31)29-25(30(23)2)24-13-20-22(6-3-9-28-20)32(24)14-17-7-8-17;/h3,6,9,11-13,17-18H,4-5,7-8,10,14-15,27H2,1-2H3;1H/t18-;/m1./s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride?
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride has a molecular weight of 479.03 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride is sourced from PubChem (CID 140791071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).