N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide

C30H32N6O3 — CID 171433777

IUPACN-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide
SMILESCc1cn(-c2cc(CN3CCCC(N)C3)cc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)ccn3)c2)cn1
InChIInChI=1S/C30H32N6O3/c1-20-16-36(19-33-20)26-12-21(17-35-8-2-3-24(31)18-35)11-25(15-26)34-30(37)27-13-23(6-7-32-27)22-4-5-28-29(14-22)39-10-9-38-28/h4-7,11-16,19,24H,2-3,8-10,17-18,31H2,1H3,(H,34,37)
InChIKeyJFTXAFWKCZTWAS-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.19
Rot. Bonds6

About N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide

N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide (PubChem CID 171433777) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide
PubChem CID171433777
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC NameN-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide
SMILESCc1cn(-c2cc(CN3CCCC(N)C3)cc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)ccn3)c2)cn1
InChIInChI=1S/C30H32N6O3/c1-20-16-36(19-33-20)26-12-21(17-35-8-2-3-24(31)18-35)11-25(15-26)34-30(37)27-13-23(6-7-32-27)22-4-5-28-29(14-22)39-10-9-38-28/h4-7,11-16,19,24H,2-3,8-10,17-18,31H2,1H3,(H,34,37)
InChIKeyJFTXAFWKCZTWAS-UHFFFAOYSA-N
XLogP4.19
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(3,4-dimethoxyphenyl)pyridine-2-carboxamide
CID 171433754
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-cyclohexylpyridine-2-carboxamide
CID 164543582
N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenoxypyridine-2-carboxamide
CID 171433783
[(3S)-1-[[3-[[4-[4-(difluoromethyl)phenyl]pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamic acid
CID 174225747
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-6-phenylpyridine-3-carboxamide
CID 164543526
N-[3-(4-methylimidazol-1-yl)-5-[[(3S)-3-[(2-pyridin-2-ylacetyl)amino]piperidin-1-yl]methyl]phenyl]-4-phenylpyridine-2-carboxamide
CID 164543112
4-[5-[[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]oxybenzamide
CID 163907677
N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide
CID 164543599
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide
CID 164543467
tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 164543580
tert-butyl N-[(3S)-1-[[3-[[4-(benzimidazol-1-yl)pyridine-2-carbonyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
CID 171433744
tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-(4,5,6,7-tetrahydroindazol-2-yl)pyridine-2-carbonyl]amino]phenyl]methyl]piperidin-3-yl]carbamate
CID 164543541

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide (CID 171433777) is N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide is Cc1cn(-c2cc(CN3CCCC(N)C3)cc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)ccn3)c2)cn1.
What is the InChIKey of N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide?
The InChIKey is JFTXAFWKCZTWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-20-16-36(19-33-20)26-12-21(17-35-8-2-3-24(31)18-35)11-25(15-26)34-30(37)27-13-23(6-7-32-27)22-4-5-28-29(14-22)39-10-9-38-28/h4-7,11-16,19,24H,2-3,8-10,17-18,31H2,1H3,(H,34,37).
What are the key properties of N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide?
N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-aminopiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide is sourced from PubChem (CID 171433777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).