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

C44H50N12O5 — CID 177209238

IUPACN-[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
SMILESCOc1cc(N2CCC(CN3CCC(n4cc5cc(NC(=O)c6cccc7nnnn67)c(N6CCCCC6)cc5n4)CC3)CC2)ccc1C(=O)N[C@H]1CCC(=C=O)NC1=C=O
InChIInChI=1S/C44H50N12O5/c1-61-41-23-33(9-10-34(41)43(59)46-35-11-8-31(27-57)45-38(35)28-58)53-20-12-29(13-21-53)25-52-18-14-32(15-19-52)55-26-30-22-37(40(24-36(30)49-55)54-16-3-2-4-17-54)47-44(60)39-6-5-7-42-48-50-51-56(39)42/h5-7,9-10,22-24,26,29,32,35,45H,2-4,8,11-21,25H2,1H3,(H,46,59)(H,47,60)/t35-/m0/s1
InChIKeyIHCCKQNHWPYEFX-DHUJRADRSA-N
MW826.96 g/mol
LogP4.19
Rot. Bonds10

About 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

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 (PubChem CID 177209238) has the molecular formula C44H50N12O5 and a molecular weight of 826.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177209238
Molecular FormulaC44H50N12O5
Molecular Weight826.96 g/mol
Exact Mass826.40
IUPAC NameN-[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
SMILESCOc1cc(N2CCC(CN3CCC(n4cc5cc(NC(=O)c6cccc7nnnn67)c(N6CCCCC6)cc5n4)CC3)CC2)ccc1C(=O)N[C@H]1CCC(=C=O)NC1=C=O
InChIInChI=1S/C44H50N12O5/c1-61-41-23-33(9-10-34(41)43(59)46-35-11-8-31(27-57)45-38(35)28-58)53-20-12-29(13-21-53)25-52-18-14-32(15-19-52)55-26-30-22-37(40(24-36(30)49-55)54-16-3-2-4-17-54)47-44(60)39-6-5-7-42-48-50-51-56(39)42/h5-7,9-10,22-24,26,29,32,35,45H,2-4,8,11-21,25H2,1H3,(H,46,59)(H,47,60)/t35-/m0/s1
InChIKeyIHCCKQNHWPYEFX-DHUJRADRSA-N
XLogP4.19
TPSA184.22 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.96
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[[(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]-[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-[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
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
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
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-[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-[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
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
2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 172504580

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCC(CN3CCC(n4cc5cc(NC(=O)c6cccc7nnnn67)c(N6CCCCC6)cc5n4)CC3)CC2)ccc1C(=O)N[C@H]1CCC(=C=O)NC1=C=O.
What is the InChIKey of 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?
The InChIKey is IHCCKQNHWPYEFX-DHUJRADRSA-N. The full InChI is InChI=1S/C44H50N12O5/c1-61-41-23-33(9-10-34(41)43(59)46-35-11-8-31(27-57)45-38(35)28-58)53-20-12-29(13-21-53)25-52-18-14-32(15-19-52)55-26-30-22-37(40(24-36(30)49-55)54-16-3-2-4-17-54)47-44(60)39-6-5-7-42-48-50-51-56(39)42/h5-7,9-10,22-24,26,29,32,35,45H,2-4,8,11-21,25H2,1H3,(H,46,59)(H,47,60)/t35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 826.96 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177209238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).