N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide

C26H28N6O4 — CID 11950223

IUPACN-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide
SMILESC[C@@H](Nc1c(Nc2ccc3[nH]nc(NC(=O)CN4CCCCC4)c3c2)c(=O)c1=O)c1cccc(O)c1
InChIInChI=1S/C26H28N6O4/c1-15(16-6-5-7-18(33)12-16)27-22-23(25(36)24(22)35)28-17-8-9-20-19(13-17)26(31-30-20)29-21(34)14-32-10-3-2-4-11-32/h5-9,12-13,15,27-28,33H,2-4,10-11,14H2,1H3,(H2,29,30,31,34)/t15-/m1/s1
InChIKeyFXVJGFJWNCDCJM-OAHLLOKOSA-N
MW488.55 g/mol
LogP3.21
Rot. Bonds8

About N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide

N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide (PubChem CID 11950223) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide
PubChem CID11950223
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC NameN-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide
SMILESC[C@@H](Nc1c(Nc2ccc3[nH]nc(NC(=O)CN4CCCCC4)c3c2)c(=O)c1=O)c1cccc(O)c1
InChIInChI=1S/C26H28N6O4/c1-15(16-6-5-7-18(33)12-16)27-22-23(25(36)24(22)35)28-17-8-9-20-19(13-17)26(31-30-20)29-21(34)14-32-10-3-2-4-11-32/h5-9,12-13,15,27-28,33H,2-4,10-11,14H2,1H3,(H2,29,30,31,34)/t15-/m1/s1
InChIKeyFXVJGFJWNCDCJM-OAHLLOKOSA-N
XLogP3.21
TPSA139.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 11949884
2-hydroxy-N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-phenylacetamide
CID 11951472
3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 11997156
3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 11997310
N-[4-[1-(4-hydroxyphenyl)ethyl]phenyl]-2-piperidin-1-ylacetamide
CID 145430137
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]acetamide
CID 10184828
2-(2-oxoazepan-1-yl)-N-[6-(trifluoromethyl)-1H-indazol-3-yl]acetamide
CID 162631038
2-(azocan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8583845
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide
CID 54814594
3-methyl-N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]butanamide
CID 54815187
2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 51172052
N-[4-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]butan-2-yl]-5-methyl-1H-indazole-3-carboxamide
CID 69028107

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide (CID 11950223) is N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide is C[C@@H](Nc1c(Nc2ccc3[nH]nc(NC(=O)CN4CCCCC4)c3c2)c(=O)c1=O)c1cccc(O)c1.
What is the InChIKey of N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide?
The InChIKey is FXVJGFJWNCDCJM-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-15(16-6-5-7-18(33)12-16)27-22-23(25(36)24(22)35)28-17-8-9-20-19(13-17)26(31-30-20)29-21(34)14-32-10-3-2-4-11-32/h5-9,12-13,15,27-28,33H,2-4,10-11,14H2,1H3,(H2,29,30,31,34)/t15-/m1/s1.
What are the key properties of N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide?
N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide has a molecular weight of 488.55 g/mol, XLogP of 3.21, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 11950223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).