[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride

C28H32ClN5O — CID 130366803

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
SMILESCl.Cn1c(-c2ccc(-c3ccccc3)n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](N)C3)ccc21
InChIInChI=1S/C28H31N5O.ClH/c1-31-25-12-11-21(28(34)32-15-5-8-22(29)18-32)16-23(25)30-27(31)26-14-13-24(20-6-3-2-4-7-20)33(26)17-19-9-10-19;/h2-4,6-7,11-14,16,19,22H,5,8-10,15,17-18,29H2,1H3;1H/t22-;/m1./s1
InChIKeyFHNFIPUBYWAYGW-VZYDHVRKSA-N
MW490.05 g/mol
LogP5.10
Rot. Bonds5

About [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride (PubChem CID 130366803) has the molecular formula C28H32ClN5O and a molecular weight of 490.05 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
PubChem CID130366803
Molecular FormulaC28H32ClN5O
Molecular Weight490.05 g/mol
Exact Mass489.23
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride
SMILESCl.Cn1c(-c2ccc(-c3ccccc3)n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](N)C3)ccc21
InChIInChI=1S/C28H31N5O.ClH/c1-31-25-12-11-21(28(34)32-15-5-8-22(29)18-32)16-23(25)30-27(31)26-14-13-24(20-6-3-2-4-7-20)33(26)17-19-9-10-19;/h2-4,6-7,11-14,16,19,22H,5,8-10,15,17-18,29H2,1H3;1H/t22-;/m1./s1
InChIKeyFHNFIPUBYWAYGW-VZYDHVRKSA-N
XLogP5.10
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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]-1-methylbenzimidazol-5-yl]methanone
CID 72725333
[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 156528942
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(1-propan-2-ylindol-2-yl)benzimidazol-5-yl]methanone
CID 135355682
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-[1-(pyridin-3-ylmethyl)indol-2-yl]benzimidazol-5-yl]methanone
CID 122702932
tert-butyl-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355541
(3-aminopiperidin-1-yl)-[2-(3-ethyl-1H-indol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 137146153
(3-aminopiperidin-1-yl)-[2-(1-ethyl-5-hydroxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 123925395
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[3,2-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone;hydrochloride
CID 140791071
[(3R)-3-aminopiperidin-1-yl]-[1-methyl-2-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)benzimidazol-5-yl]methanone
CID 135355581
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1,6-dimethylbenzimidazol-5-yl]methanone
CID 129231277
benzyl N-[1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 134219551

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride (CID 130366803) is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride is Cl.Cn1c(-c2ccc(-c3ccccc3)n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](N)C3)ccc21.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride?
The InChIKey is FHNFIPUBYWAYGW-VZYDHVRKSA-N. The full InChI is InChI=1S/C28H31N5O.ClH/c1-31-25-12-11-21(28(34)32-15-5-8-22(29)18-32)16-23(25)30-27(31)26-14-13-24(20-6-3-2-4-7-20)33(26)17-19-9-10-19;/h2-4,6-7,11-14,16,19,22H,5,8-10,15,17-18,29H2,1H3;1H/t22-;/m1./s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride?
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride has a molecular weight of 490.05 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5-phenylpyrrol-2-yl]-1-methylbenzimidazol-5-yl]methanone;hydrochloride is sourced from PubChem (CID 130366803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).