(3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid

C19H25N3O4 — CID 97137422

IUPAC(3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(C(=O)c2ccc3nc(C)[nH]c3c2)C1
InChIInChI=1S/C19H25N3O4/c1-13-20-15-6-5-14(11-16(15)21-13)17(23)22-9-3-7-19(12-22,18(24)25)8-4-10-26-2/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,20,21)(H,24,25)/t19-/m0/s1
InChIKeyKZBUUUSYMVODOL-IBGZPJMESA-N
MW359.43 g/mol
LogP2.60
Rot. Bonds6

About (3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid

(3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid (PubChem CID 97137422) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid
PubChem CID97137422
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(C(=O)c2ccc3nc(C)[nH]c3c2)C1
InChIInChI=1S/C19H25N3O4/c1-13-20-15-6-5-14(11-16(15)21-13)17(23)22-9-3-7-19(12-22,18(24)25)8-4-10-26-2/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,20,21)(H,24,25)/t19-/m0/s1
InChIKeyKZBUUUSYMVODOL-IBGZPJMESA-N
XLogP2.60
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 46964804
1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72895498
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97120972
[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808603
[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110098110
3-(methoxymethyl)-1-(3-methyl-4-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 122109059
(3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97137291
(3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97117341
(3R)-3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 97126186
3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 72876430
2-[1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetic acid
CID 110095906
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid (CID 97137422) is (3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid is COCCC[C@@]1(C(=O)O)CCCN(C(=O)c2ccc3nc(C)[nH]c3c2)C1.
What is the InChIKey of (3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is KZBUUUSYMVODOL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25N3O4/c1-13-20-15-6-5-14(11-16(15)21-13)17(23)22-9-3-7-19(12-22,18(24)25)8-4-10-26-2/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,20,21)(H,24,25)/t19-/m0/s1.
What are the key properties of (3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid?
(3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97137422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).