N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide

C27H33IN8O2 — CID 166718822

IUPACN-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide
SMILESCC1CCCC(=O)N1CCN(I)Cc1ccc(Cn2cc(C(=O)NC3CCc4nc(N)ccc43)nn2)cc1
InChIInChI=1S/C27H33IN8O2/c1-18-3-2-4-26(37)36(18)14-13-34(28)15-19-5-7-20(8-6-19)16-35-17-24(32-33-35)27(38)31-23-11-10-22-21(23)9-12-25(29)30-22/h5-9,12,17-18,23H,2-4,10-11,13-16H2,1H3,(H2,29,30)(H,31,38)
InChIKeySQXNICUFOXOROR-UHFFFAOYSA-N
MW628.52 g/mol
LogP3.27
Rot. Bonds9

About N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide

N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide (PubChem CID 166718822) has the molecular formula C27H33IN8O2 and a molecular weight of 628.52 g/mol. Its IUPAC name is N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide
PubChem CID166718822
Molecular FormulaC27H33IN8O2
Molecular Weight628.52 g/mol
Exact Mass628.18
IUPAC NameN-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide
SMILESCC1CCCC(=O)N1CCN(I)Cc1ccc(Cn2cc(C(=O)NC3CCc4nc(N)ccc43)nn2)cc1
InChIInChI=1S/C27H33IN8O2/c1-18-3-2-4-26(37)36(18)14-13-34(28)15-19-5-7-20(8-6-19)16-35-17-24(32-33-35)27(38)31-23-11-10-22-21(23)9-12-25(29)30-22/h5-9,12,17-18,23H,2-4,10-11,13-16H2,1H3,(H2,29,30)(H,31,38)
InChIKeySQXNICUFOXOROR-UHFFFAOYSA-N
XLogP3.27
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide (CID 166718822) is N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide is CC1CCCC(=O)N1CCN(I)Cc1ccc(Cn2cc(C(=O)NC3CCc4nc(N)ccc43)nn2)cc1.
What is the InChIKey of N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide?
The InChIKey is SQXNICUFOXOROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33IN8O2/c1-18-3-2-4-26(37)36(18)14-13-34(28)15-19-5-7-20(8-6-19)16-35-17-24(32-33-35)27(38)31-23-11-10-22-21(23)9-12-25(29)30-22/h5-9,12,17-18,23H,2-4,10-11,13-16H2,1H3,(H2,29,30)(H,31,38).
What are the key properties of N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide?
N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide has a molecular weight of 628.52 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-1-[[4-[[iodo-[2-(2-methyl-6-oxopiperidin-1-yl)ethyl]amino]methyl]phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 166718822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).