N-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide

C26H27ClN4O4 — CID 11477456

IUPACN-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide
SMILESCOc1ccc(/C=C/C(=O)N2Cc3[nH]cnc3CC2C(=O)NCCc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C26H27ClN4O4/c1-34-23-8-6-18(13-24(23)35-2)7-9-25(32)31-15-21-20(29-16-30-21)14-22(31)26(33)28-11-10-17-4-3-5-19(27)12-17/h3-9,12-13,16,22H,10-11,14-15H2,1-2H3,(H,28,33)(H,29,30)/b9-7+
InChIKeyFONLCJGUHFZMGJ-VQHVLOKHSA-N
MW494.98 g/mol
LogP3.41
Rot. Bonds8

About N-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide

N-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 11477456) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide
PubChem CID11477456
Molecular FormulaC26H27ClN4O4
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide
SMILESCOc1ccc(/C=C/C(=O)N2Cc3[nH]cnc3CC2C(=O)NCCc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C26H27ClN4O4/c1-34-23-8-6-18(13-24(23)35-2)7-9-25(32)31-15-21-20(29-16-30-21)14-22(31)26(33)28-11-10-17-4-3-5-19(27)12-17/h3-9,12-13,16,22H,10-11,14-15H2,1-2H3,(H,28,33)(H,29,30)/b9-7+
InChIKeyFONLCJGUHFZMGJ-VQHVLOKHSA-N
XLogP3.41
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide (CID 11477456) is N-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide is COc1ccc(/C=C/C(=O)N2Cc3[nH]cnc3CC2C(=O)NCCc2cccc(Cl)c2)cc1OC.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is FONLCJGUHFZMGJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-34-23-8-6-18(13-24(23)35-2)7-9-25(32)31-15-21-20(29-16-30-21)14-22(31)26(33)28-11-10-17-4-3-5-19(27)12-17/h3-9,12-13,16,22H,10-11,14-15H2,1-2H3,(H,28,33)(H,29,30)/b9-7+.
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide?
N-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 494.98 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 11477456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).