butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate

C36H45N7O3 — CID 129258502

IUPACbutyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C2CCN(c3nc4ccc(C(=O)NCCCn5ccnc5)cc4nc3-c3ccccc3)CC2)CC1
InChIInChI=1S/C36H45N7O3/c1-2-3-24-46-36(45)43-21-14-28(15-22-43)27-12-19-42(20-13-27)34-33(29-8-5-4-6-9-29)39-32-25-30(10-11-31(32)40-34)35(44)38-16-7-18-41-23-17-37-26-41/h4-6,8-11,17,23,25-28H,2-3,7,12-16,18-22,24H2,1H3,(H,38,44)
InChIKeyIMVKLCGFVMXJRA-UHFFFAOYSA-N
MW623.80 g/mol
LogP6.18
Rot. Bonds11

About butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate

butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 129258502) has the molecular formula C36H45N7O3 and a molecular weight of 623.80 g/mol. Its IUPAC name is butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID129258502
Molecular FormulaC36H45N7O3
Molecular Weight623.80 g/mol
Exact Mass623.36
IUPAC Namebutyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C2CCN(c3nc4ccc(C(=O)NCCCn5ccnc5)cc4nc3-c3ccccc3)CC2)CC1
InChIInChI=1S/C36H45N7O3/c1-2-3-24-46-36(45)43-21-14-28(15-22-43)27-12-19-42(20-13-27)34-33(29-8-5-4-6-9-29)39-32-25-30(10-11-31(32)40-34)35(44)38-16-7-18-41-23-17-37-26-41/h4-6,8-11,17,23,25-28H,2-3,7,12-16,18-22,24H2,1H3,(H,38,44)
InChIKeyIMVKLCGFVMXJRA-UHFFFAOYSA-N
XLogP6.18
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 129245136
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-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 118463624
2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463952
3-(3,5-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463545
N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide
CID 118454046
N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide
CID 118463507
4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid
CID 129245091
3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463951
2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463623
2-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463490
2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 160963823

Frequently Asked Questions

What is the IUPAC name of butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate (CID 129258502) is butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(C2CCN(c3nc4ccc(C(=O)NCCCn5ccnc5)cc4nc3-c3ccccc3)CC2)CC1.
What is the InChIKey of butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is IMVKLCGFVMXJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O3/c1-2-3-24-46-36(45)43-21-14-28(15-22-43)27-12-19-42(20-13-27)34-33(29-8-5-4-6-9-29)39-32-25-30(10-11-31(32)40-34)35(44)38-16-7-18-41-23-17-37-26-41/h4-6,8-11,17,23,25-28H,2-3,7,12-16,18-22,24H2,1H3,(H,38,44).
What are the key properties of butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?
butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 623.80 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 129258502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).