N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide

C29H33N7O2 — CID 118463624

IUPACN-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2nc(N3CCC(N4CCOCC4)C3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C29H33N7O2/c37-29(31-10-4-12-34-14-11-30-21-34)23-7-8-25-26(19-23)32-27(22-5-2-1-3-6-22)28(33-25)36-13-9-24(20-36)35-15-17-38-18-16-35/h1-3,5-8,11,14,19,21,24H,4,9-10,12-13,15-18,20H2,(H,31,37)
InChIKeyJTZHLMUTJNZOGN-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.22
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide

N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide (PubChem CID 118463624) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide
PubChem CID118463624
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2nc(N3CCC(N4CCOCC4)C3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C29H33N7O2/c37-29(31-10-4-12-34-14-11-30-21-34)23-7-8-25-26(19-23)32-27(22-5-2-1-3-6-22)28(33-25)36-13-9-24(20-36)35-15-17-38-18-16-35/h1-3,5-8,11,14,19,21,24H,4,9-10,12-13,15-18,20H2,(H,31,37)
InChIKeyJTZHLMUTJNZOGN-UHFFFAOYSA-N
XLogP3.22
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide with MolForge

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Related Compounds

N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide
CID 118463654
N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 129245136
butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 129258502
2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463952
N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide
CID 118454046
2-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463490
2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463623
N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide
CID 118463507
3-(3,5-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463545
3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463951
2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 160963823
2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 123750659

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide (CID 118463624) is N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide is O=C(NCCCn1ccnc1)c1ccc2nc(N3CCC(N4CCOCC4)C3)c(-c3ccccc3)nc2c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide?
The InChIKey is JTZHLMUTJNZOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c37-29(31-10-4-12-34-14-11-30-21-34)23-7-8-25-26(19-23)32-27(22-5-2-1-3-6-22)28(33-25)36-13-9-24(20-36)35-15-17-38-18-16-35/h1-3,5-8,11,14,19,21,24H,4,9-10,12-13,15-18,20H2,(H,31,37).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide?
N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 118463624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).