2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide

C52H60N6O4 — CID 142280087

IUPAC2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide
SMILESCOc1ccccc1-c1[nH]c(C)cc1C(=O)NCC1CCC(c2ccnc(Cn3c(C)cc(C(=O)NCC4CCC(c5ccnc(C)c5)CC4)c3-c3ccccc3OC)c2)CC1
InChIInChI=1S/C52H60N6O4/c1-33-26-40(22-24-53-33)38-18-14-37(15-19-38)31-56-52(60)46-28-35(3)58(50(46)44-11-7-9-13-48(44)62-5)32-42-29-41(23-25-54-42)39-20-16-36(17-21-39)30-55-51(59)45-27-34(2)57-49(45)43-10-6-8-12-47(43)61-4/h6-13,22-29,36-39,57H,14-21,30-32H2,1-5H3,(H,55,59)(H,56,60)
InChIKeyJMOINJNKSVOWEF-UHFFFAOYSA-N
MW833.09 g/mol
LogP10.34
Rot. Bonds14

About 2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide

2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide (PubChem CID 142280087) has the molecular formula C52H60N6O4 and a molecular weight of 833.09 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide
PubChem CID142280087
Molecular FormulaC52H60N6O4
Molecular Weight833.09 g/mol
Exact Mass832.47
IUPAC Name2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide
SMILESCOc1ccccc1-c1[nH]c(C)cc1C(=O)NCC1CCC(c2ccnc(Cn3c(C)cc(C(=O)NCC4CCC(c5ccnc(C)c5)CC4)c3-c3ccccc3OC)c2)CC1
InChIInChI=1S/C52H60N6O4/c1-33-26-40(22-24-53-33)38-18-14-37(15-19-38)31-56-52(60)46-28-35(3)58(50(46)44-11-7-9-13-48(44)62-5)32-42-29-41(23-25-54-42)39-20-16-36(17-21-39)30-55-51(59)45-27-34(2)57-49(45)43-10-6-8-12-47(43)61-4/h6-13,22-29,36-39,57H,14-21,30-32H2,1-5H3,(H,55,59)(H,56,60)
InChIKeyJMOINJNKSVOWEF-UHFFFAOYSA-N
XLogP10.34
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.09
LogP ≤ 510.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide?
The IUPAC name of 2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide (CID 142280087) is 2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for 2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide is COc1ccccc1-c1[nH]c(C)cc1C(=O)NCC1CCC(c2ccnc(Cn3c(C)cc(C(=O)NCC4CCC(c5ccnc(C)c5)CC4)c3-c3ccccc3OC)c2)CC1.
What is the InChIKey of 2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide?
The InChIKey is JMOINJNKSVOWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N6O4/c1-33-26-40(22-24-53-33)38-18-14-37(15-19-38)31-56-52(60)46-28-35(3)58(50(46)44-11-7-9-13-48(44)62-5)32-42-29-41(23-25-54-42)39-20-16-36(17-21-39)30-55-51(59)45-27-34(2)57-49(45)43-10-6-8-12-47(43)61-4/h6-13,22-29,36-39,57H,14-21,30-32H2,1-5H3,(H,55,59)(H,56,60).
What are the key properties of 2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide?
2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide has a molecular weight of 833.09 g/mol, XLogP of 10.34, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1-[[4-[4-[[[2-(2-methoxyphenyl)-5-methyl-1H-pyrrole-3-carbonyl]amino]methyl]cyclohexyl]-2-pyridinyl]methyl]-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 142280087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).