N-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide

C35H40N4O4 — CID 167233133

IUPACN-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)NCCCCCN)cc(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)O)nn12
InChIInChI=1S/C35H40N4O4/c1-23-21-26(34(40)37-19-7-3-6-18-36)22-24(2)32(23)30-16-9-15-29-28(33(35(41)42)38-39(29)30)14-10-20-43-31-17-8-12-25-11-4-5-13-27(25)31/h4-5,8-9,11-13,15-17,21-22,35,41-42H,3,6-7,10,14,18-20,36H2,1-2H3,(H,37,40)
InChIKeyXAMLVEKKARSAOI-UHFFFAOYSA-N
MW580.73 g/mol
LogP5.62
Rot. Bonds13

About N-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide

N-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide (PubChem CID 167233133) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is N-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide
PubChem CID167233133
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC NameN-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)NCCCCCN)cc(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)O)nn12
InChIInChI=1S/C35H40N4O4/c1-23-21-26(34(40)37-19-7-3-6-18-36)22-24(2)32(23)30-16-9-15-29-28(33(35(41)42)38-39(29)30)14-10-20-43-31-17-8-12-25-11-4-5-13-27(25)31/h4-5,8-9,11-13,15-17,21-22,35,41-42H,3,6-7,10,14,18-20,36H2,1-2H3,(H,37,40)
InChIKeyXAMLVEKKARSAOI-UHFFFAOYSA-N
XLogP5.62
TPSA122.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-[4-[5-[(2-carboxybenzoyl)amino]pentylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 171108094
7-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2,6-dimethylphenyl]-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 166151984
3,4,5-trimethoxy-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174588
4-methoxy-N-[5-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991286
N-[3-(2-fluorophenoxy)propyl]-4-methyl-3-pyrrol-1-ylbenzamide
CID 18289079
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 175730233
2-methyl-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16975966
N-(12-aminododecyl)-3,4,5-tris(phenylmethoxy)benzamide
CID 25210199
N-(4-aminobutyl)-3-methoxy-4-methylbenzamide
CID 60893959
N-(6-aminohexyl)isoquinoline-1-carboxamide
CID 107843824
3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16976917
1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride
CID 175730080

Frequently Asked Questions

What is the IUPAC name of N-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide?
The IUPAC name of N-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide (CID 167233133) is N-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide?
The canonical SMILES for N-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide is Cc1cc(C(=O)NCCCCCN)cc(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)O)nn12.
What is the InChIKey of N-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide?
The InChIKey is XAMLVEKKARSAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-23-21-26(34(40)37-19-7-3-6-18-36)22-24(2)32(23)30-16-9-15-29-28(33(35(41)42)38-39(29)30)14-10-20-43-31-17-8-12-25-11-4-5-13-27(25)31/h4-5,8-9,11-13,15-17,21-22,35,41-42H,3,6-7,10,14,18-20,36H2,1-2H3,(H,37,40).
What are the key properties of N-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide?
N-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide has a molecular weight of 580.73 g/mol, XLogP of 5.62, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentyl)-4-[2-(dihydroxymethyl)-3-(3-naphthalen-1-yloxypropyl)pyrazolo[1,5-a]pyridin-7-yl]-3,5-dimethylbenzamide is sourced from PubChem (CID 167233133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).