4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide

C36H48N8O4 — CID 177209130

IUPAC4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
SMILESCOc1cc(N2CCC(CN3CCC(n4cc5cc(N)c(N6CCCCC6)cc5n4)CC3)CC2)ccc1C(=O)N[C@H]1CCC(=O)NC1=O
InChIInChI=1S/C36H48N8O4/c1-48-33-20-27(5-6-28(33)35(46)38-30-7-8-34(45)39-36(30)47)42-17-9-24(10-18-42)22-41-15-11-26(12-16-41)44-23-25-19-29(37)32(21-31(25)40-44)43-13-3-2-4-14-43/h5-6,19-21,23-24,26,30H,2-4,7-18,22,37H2,1H3,(H,38,46)(H,39,45,47)/t30-/m0/s1
InChIKeyQRCRCAHQLFDJEY-PMERELPUSA-N
MW656.83 g/mol
LogP3.71
Rot. Bonds8

About 4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide

4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide (PubChem CID 177209130) has the molecular formula C36H48N8O4 and a molecular weight of 656.83 g/mol. Its IUPAC name is 4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
PubChem CID177209130
Molecular FormulaC36H48N8O4
Molecular Weight656.83 g/mol
Exact Mass656.38
IUPAC Name4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
SMILESCOc1cc(N2CCC(CN3CCC(n4cc5cc(N)c(N6CCCCC6)cc5n4)CC3)CC2)ccc1C(=O)N[C@H]1CCC(=O)NC1=O
InChIInChI=1S/C36H48N8O4/c1-48-33-20-27(5-6-28(33)35(46)38-30-7-8-34(45)39-36(30)47)42-17-9-24(10-18-42)22-41-15-11-26(12-16-41)44-23-25-19-29(37)32(21-31(25)40-44)43-13-3-2-4-14-43/h5-6,19-21,23-24,26,30H,2-4,7-18,22,37H2,1H3,(H,38,46)(H,39,45,47)/t30-/m0/s1
InChIKeyQRCRCAHQLFDJEY-PMERELPUSA-N
XLogP3.71
TPSA138.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.83
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-[2-[1-[[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]pyridazine-4-carboxamide
CID 177209077
N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide
CID 177209223
N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]tetrazolo[1,5-a]pyridine-5-carboxamide
CID 177209238
N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
CID 177209137
N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide
CID 177209038
4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide
CID 177209062
N-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methylamino]cyclohexyl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide
CID 177209176
N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 177209166
N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-7-methylimidazo[1,2-a]pyrimidine-5-carboxamide
CID 177209122
2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 172504551
N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-sulfanyl-1,3-dihydroisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 176674044
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 178155544

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide?
The IUPAC name of 4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide (CID 177209130) is 4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide?
The canonical SMILES for 4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide is COc1cc(N2CCC(CN3CCC(n4cc5cc(N)c(N6CCCCC6)cc5n4)CC3)CC2)ccc1C(=O)N[C@H]1CCC(=O)NC1=O.
What is the InChIKey of 4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide?
The InChIKey is QRCRCAHQLFDJEY-PMERELPUSA-N. The full InChI is InChI=1S/C36H48N8O4/c1-48-33-20-27(5-6-28(33)35(46)38-30-7-8-34(45)39-36(30)47)42-17-9-24(10-18-42)22-41-15-11-26(12-16-41)44-23-25-19-29(37)32(21-31(25)40-44)43-13-3-2-4-14-43/h5-6,19-21,23-24,26,30H,2-4,7-18,22,37H2,1H3,(H,38,46)(H,39,45,47)/t30-/m0/s1.
What are the key properties of 4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide?
4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide has a molecular weight of 656.83 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 177209130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).