N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride

C30H41Cl2N5O — CID 174497947

IUPACN-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride
SMILESCc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)N1CCC(c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C30H39N5O.2ClH/c1-20(2)17-27-26(19-32)28(25-11-9-22(18-31)10-12-25)29(21(3)33-27)34-30(36)35-15-13-24(14-16-35)23-7-5-4-6-8-23;;/h4-12,20,24H,13-19,31-32H2,1-3H3,(H,34,36);2*1H
InChIKeyGAKVEUZZJCWOSH-UHFFFAOYSA-N
MW558.60 g/mol
LogP6.43
Rot. Bonds7

About N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride

N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride (PubChem CID 174497947) has the molecular formula C30H41Cl2N5O and a molecular weight of 558.60 g/mol. Its IUPAC name is N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride
PubChem CID174497947
Molecular FormulaC30H41Cl2N5O
Molecular Weight558.60 g/mol
Exact Mass557.27
IUPAC NameN-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride
SMILESCc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)N1CCC(c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C30H39N5O.2ClH/c1-20(2)17-27-26(19-32)28(25-11-9-22(18-31)10-12-25)29(21(3)33-27)34-30(36)35-15-13-24(14-16-35)23-7-5-4-6-8-23;;/h4-12,20,24H,13-19,31-32H2,1-3H3,(H,34,36);2*1H
InChIKeyGAKVEUZZJCWOSH-UHFFFAOYSA-N
XLogP6.43
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride?
The IUPAC name of N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride (CID 174497947) is N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride?
The canonical SMILES for N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride is Cc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)N1CCC(c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride?
The InChIKey is GAKVEUZZJCWOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O.2ClH/c1-20(2)17-27-26(19-32)28(25-11-9-22(18-31)10-12-25)29(21(3)33-27)34-30(36)35-15-13-24(14-16-35)23-7-5-4-6-8-23;;/h4-12,20,24H,13-19,31-32H2,1-3H3,(H,34,36);2*1H.
What are the key properties of N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride?
N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride has a molecular weight of 558.60 g/mol, XLogP of 6.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-4-phenylpiperidine-1-carboxamide;dihydrochloride is sourced from PubChem (CID 174497947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).