(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide

C36H38N6O3 — CID 44562310

IUPAC(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C36H38N6O3/c1-5-45-30-11-8-10-28(20-30)42-22-32(39-34(42)26-15-13-25(4)14-16-26)36(44)41-18-17-40(23-33(41)35(43)38-24(2)3)29-19-27-9-6-7-12-31(27)37-21-29/h6-16,19-22,24,33H,5,17-18,23H2,1-4H3,(H,38,43)/t33-/m1/s1
InChIKeyBWNREFLJTMQEQW-MGBGTMOVSA-N
MW602.74 g/mol
LogP5.65
Rot. Bonds8

About (2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide

(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide (PubChem CID 44562310) has the molecular formula C36H38N6O3 and a molecular weight of 602.74 g/mol. Its IUPAC name is (2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide
PubChem CID44562310
Molecular FormulaC36H38N6O3
Molecular Weight602.74 g/mol
Exact Mass602.30
IUPAC Name(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C36H38N6O3/c1-5-45-30-11-8-10-28(20-30)42-22-32(39-34(42)26-15-13-25(4)14-16-26)36(44)41-18-17-40(23-33(41)35(43)38-24(2)3)29-19-27-9-6-7-12-31(27)37-21-29/h6-16,19-22,24,33H,5,17-18,23H2,1-4H3,(H,38,43)/t33-/m1/s1
InChIKeyBWNREFLJTMQEQW-MGBGTMOVSA-N
XLogP5.65
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide?
The IUPAC name of (2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide (CID 44562310) is (2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1.
What is the InChIKey of (2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide?
The InChIKey is BWNREFLJTMQEQW-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H38N6O3/c1-5-45-30-11-8-10-28(20-30)42-22-32(39-34(42)26-15-13-25(4)14-16-26)36(44)41-18-17-40(23-33(41)35(43)38-24(2)3)29-19-27-9-6-7-12-31(27)37-21-29/h6-16,19-22,24,33H,5,17-18,23H2,1-4H3,(H,38,43)/t33-/m1/s1.
What are the key properties of (2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide?
(2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide has a molecular weight of 602.74 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-N-propan-2-yl-4-quinolin-3-ylpiperazine-2-carboxamide is sourced from PubChem (CID 44562310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).