N-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide

C25H25ClN4O3 — CID 140914533

IUPACN-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide
SMILESCOc1cc(CO)c(-c2cn3ccc(-c4ccc(C(=O)NCCCN)cc4)cc3n2)cc1Cl
InChIInChI=1S/C25H25ClN4O3/c1-33-23-11-19(15-31)20(13-21(23)26)22-14-30-10-7-18(12-24(30)29-22)16-3-5-17(6-4-16)25(32)28-9-2-8-27/h3-7,10-14,31H,2,8-9,15,27H2,1H3,(H,28,32)
InChIKeyYDLWKTIFVGUUTO-UHFFFAOYSA-N
MW464.95 g/mol
LogP3.90
Rot. Bonds8

About N-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide

N-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide (PubChem CID 140914533) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide
PubChem CID140914533
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC NameN-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide
SMILESCOc1cc(CO)c(-c2cn3ccc(-c4ccc(C(=O)NCCCN)cc4)cc3n2)cc1Cl
InChIInChI=1S/C25H25ClN4O3/c1-33-23-11-19(15-31)20(13-21(23)26)22-14-30-10-7-18(12-24(30)29-22)16-3-5-17(6-4-16)25(32)28-9-2-8-27/h3-7,10-14,31H,2,8-9,15,27H2,1H3,(H,28,32)
InChIKeyYDLWKTIFVGUUTO-UHFFFAOYSA-N
XLogP3.90
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide?
The IUPAC name of N-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide (CID 140914533) is N-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide.
What is the SMILES notation for N-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide?
The canonical SMILES for N-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide is COc1cc(CO)c(-c2cn3ccc(-c4ccc(C(=O)NCCCN)cc4)cc3n2)cc1Cl.
What is the InChIKey of N-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide?
The InChIKey is YDLWKTIFVGUUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-33-23-11-19(15-31)20(13-21(23)26)22-14-30-10-7-18(12-24(30)29-22)16-3-5-17(6-4-16)25(32)28-9-2-8-27/h3-7,10-14,31H,2,8-9,15,27H2,1H3,(H,28,32).
What are the key properties of N-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide?
N-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide has a molecular weight of 464.95 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]benzamide is sourced from PubChem (CID 140914533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).