1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid

C25H35N5O3 — CID 174512376

IUPAC1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C25H35N5O3/c1-15(2)11-21-20(13-27)22(18-8-6-17(12-26)7-9-18)23(16(3)28-21)29-25(33)30-10-4-5-19(14-30)24(31)32/h6-9,15,19H,4-5,10-14,26-27H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyITKINBBUHQMTQN-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.50
Rot. Bonds7

About 1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid

1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 174512376) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID174512376
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C25H35N5O3/c1-15(2)11-21-20(13-27)22(18-8-6-17(12-26)7-9-18)23(16(3)28-21)29-25(33)30-10-4-5-19(14-30)24(31)32/h6-9,15,19H,4-5,10-14,26-27H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyITKINBBUHQMTQN-UHFFFAOYSA-N
XLogP3.50
TPSA134.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride
CID 174497947
N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]cyclohexanecarboxamide
CID 69444575
N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 174512538
1-[4-(aminomethyl)benzoyl]piperidine-3-carboxylic acid
CID 61157537
1-[[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122092678
N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-2,5-dimethylfuran-3-carboxamide
CID 69444483
5-(aminomethyl)-4-(4-methoxyphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carboxylic acid
CID 69447085
1-[(2-methylpyrimidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122089896
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318320
(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120967
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
(3R)-1-[(2,6-dichloro-3-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127901

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid (CID 174512376) is 1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid is Cc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is ITKINBBUHQMTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-15(2)11-21-20(13-27)22(18-8-6-17(12-26)7-9-18)23(16(3)28-21)29-25(33)30-10-4-5-19(14-30)24(31)32/h6-9,15,19H,4-5,10-14,26-27H2,1-3H3,(H,29,33)(H,31,32).
What are the key properties of 1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid?
1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 453.59 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 174512376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).