ethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate

C38H38N4O6 — CID 153331898

IUPACethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C5CC5)c(C(=O)OCC)cn4)c3C)c2C)cc1C1CC1
InChIInChI=1S/C38H38N4O6/c1-5-47-37(45)29-19-39-33(17-27(29)23-13-14-23)35(43)41-31-11-7-9-25(21(31)3)26-10-8-12-32(22(26)4)42-36(44)34-18-28(24-15-16-24)30(20-40-34)38(46)48-6-2/h7-12,17-20,23-24H,5-6,13-16H2,1-4H3,(H,41,43)(H,42,44)
InChIKeyHUUFQSRWEIAPJI-UHFFFAOYSA-N
MW646.74 g/mol
LogP7.37
Rot. Bonds11

About ethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate

ethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate (PubChem CID 153331898) has the molecular formula C38H38N4O6 and a molecular weight of 646.74 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
PubChem CID153331898
Molecular FormulaC38H38N4O6
Molecular Weight646.74 g/mol
Exact Mass646.28
IUPAC Nameethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C5CC5)c(C(=O)OCC)cn4)c3C)c2C)cc1C1CC1
InChIInChI=1S/C38H38N4O6/c1-5-47-37(45)29-19-39-33(17-27(29)23-13-14-23)35(43)41-31-11-7-9-25(21(31)3)26-10-8-12-32(22(26)4)42-36(44)34-18-28(24-15-16-24)30(20-40-34)38(46)48-6-2/h7-12,17-20,23-24H,5-6,13-16H2,1-4H3,(H,41,43)(H,42,44)
InChIKeyHUUFQSRWEIAPJI-UHFFFAOYSA-N
XLogP7.37
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate (CID 153331898) is ethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate is CCOC(=O)c1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C5CC5)c(C(=O)OCC)cn4)c3C)c2C)cc1C1CC1.
What is the InChIKey of ethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is HUUFQSRWEIAPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O6/c1-5-47-37(45)29-19-39-33(17-27(29)23-13-14-23)35(43)41-31-11-7-9-25(21(31)3)26-10-8-12-32(22(26)4)42-36(44)34-18-28(24-15-16-24)30(20-40-34)38(46)48-6-2/h7-12,17-20,23-24H,5-6,13-16H2,1-4H3,(H,41,43)(H,42,44).
What are the key properties of ethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate?
ethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 646.74 g/mol, XLogP of 7.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-6-[[3-[3-[(4-cyclopropyl-5-ethoxycarbonylpyridine-2-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 153331898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).