4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide

C49H52N14O2 — CID 123943499

IUPAC4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide
SMILESCN1CC(CNC(=O)c2ccc(-n3cc(-c4n[nH]c5ccccc45)nn3)cc2)CC(CN2CCCC3(CCCN(C(=O)c4ccc(-n5cc(-c6n[nH]c7ccccc67)nn5)cc4)C3)C2)C1
InChIInChI=1S/C49H52N14O2/c1-59-26-33(25-50-47(64)35-12-16-37(17-13-35)62-29-43(53-57-62)45-39-8-2-4-10-41(39)51-55-45)24-34(27-59)28-60-22-6-20-49(31-60)21-7-23-61(32-49)48(65)36-14-18-38(19-15-36)63-30-44(54-58-63)46-40-9-3-5-11-42(40)52-56-46/h2-5,8-19,29-30,33-34H,6-7,20-28,31-32H2,1H3,(H,50,64)(H,51,55)(H,52,56)
InChIKeyOLTGWVLQJOPCJQ-UHFFFAOYSA-N
MW869.05 g/mol
LogP6.25
Rot. Bonds10

About 4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide

4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide (PubChem CID 123943499) has the molecular formula C49H52N14O2 and a molecular weight of 869.05 g/mol. Its IUPAC name is 4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide
PubChem CID123943499
Molecular FormulaC49H52N14O2
Molecular Weight869.05 g/mol
Exact Mass868.44
IUPAC Name4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide
SMILESCN1CC(CNC(=O)c2ccc(-n3cc(-c4n[nH]c5ccccc45)nn3)cc2)CC(CN2CCCC3(CCCN(C(=O)c4ccc(-n5cc(-c6n[nH]c7ccccc67)nn5)cc4)C3)C2)C1
InChIInChI=1S/C49H52N14O2/c1-59-26-33(25-50-47(64)35-12-16-37(17-13-35)62-29-43(53-57-62)45-39-8-2-4-10-41(39)51-55-45)24-34(27-59)28-60-22-6-20-49(31-60)21-7-23-61(32-49)48(65)36-14-18-38(19-15-36)63-30-44(54-58-63)46-40-9-3-5-11-42(40)52-56-46/h2-5,8-19,29-30,33-34H,6-7,20-28,31-32H2,1H3,(H,50,64)(H,51,55)(H,52,56)
InChIKeyOLTGWVLQJOPCJQ-UHFFFAOYSA-N
XLogP6.25
TPSA174.67 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.05
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide with MolForge

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Related Compounds

N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]-morpholin-4-ylmethanone
CID 57389895
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89444896
1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-2-[2-(1H-indazol-5-yl)-ethylamino]-1-methyl-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 44380487
US11242343, Example 43
CID 134327638
N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137116918
N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137313055
N-[3-(dimethylamino)propyl]-4-[4-[9-[3-(dimethylamino)propyl]-6-[1-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]triazol-4-yl]carbazol-3-yl]triazol-1-yl]benzamide
CID 168270034
3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(prop-2-enoylamino)benzamide
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G-quadruplexes regulator BTC
CID 168012659
N-[1-[(1S)-3-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 172471480
3-(1H-indazol-3-yl)-N-[[1-(2-methylphenyl)triazol-4-yl]methyl]-5-(propanoylamino)benzamide
CID 164575846

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide?
The IUPAC name of 4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide (CID 123943499) is 4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide is CN1CC(CNC(=O)c2ccc(-n3cc(-c4n[nH]c5ccccc45)nn3)cc2)CC(CN2CCCC3(CCCN(C(=O)c4ccc(-n5cc(-c6n[nH]c7ccccc67)nn5)cc4)C3)C2)C1.
What is the InChIKey of 4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide?
The InChIKey is OLTGWVLQJOPCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52N14O2/c1-59-26-33(25-50-47(64)35-12-16-37(17-13-35)62-29-43(53-57-62)45-39-8-2-4-10-41(39)51-55-45)24-34(27-59)28-60-22-6-20-49(31-60)21-7-23-61(32-49)48(65)36-14-18-38(19-15-36)63-30-44(54-58-63)46-40-9-3-5-11-42(40)52-56-46/h2-5,8-19,29-30,33-34H,6-7,20-28,31-32H2,1H3,(H,50,64)(H,51,55)(H,52,56).
What are the key properties of 4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide?
4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide has a molecular weight of 869.05 g/mol, XLogP of 6.25, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-indazol-3-yl)triazol-1-yl]-N-[[5-[[2-[4-[4-(1H-indazol-3-yl)triazol-1-yl]benzoyl]-2,8-diazaspiro[5.5]undecan-8-yl]methyl]-1-methylpiperidin-3-yl]methyl]benzamide is sourced from PubChem (CID 123943499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).