ethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)

C54H68N6O4 — CID 142279774

IUPACethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)
SMILESCC.COc1cccc(-c2[nH]c(C)cc2C(=O)NCC2CCC(c3ccnc(C)c3)CC2)c1.COc1cccc(-c2[nH]c(C)cc2C(=O)NCC2CCC(c3ccnc(C)c3)CC2)c1
InChIInChI=1S/2C26H31N3O2.C2H6/c2*1-17-13-21(11-12-27-17)20-9-7-19(8-10-20)16-28-26(30)24-14-18(2)29-25(24)22-5-4-6-23(15-22)31-3;1-2/h2*4-6,11-15,19-20,29H,7-10,16H2,1-3H3,(H,28,30);1-2H3
InChIKeyMHIIYDGPDFWVIU-UHFFFAOYSA-N
MW865.18 g/mol
LogP11.84
Rot. Bonds12

About ethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)

ethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide) (PubChem CID 142279774) has the molecular formula C54H68N6O4 and a molecular weight of 865.18 g/mol. Its IUPAC name is ethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide).

Molecular Properties

Compound Nameethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)
PubChem CID142279774
Molecular FormulaC54H68N6O4
Molecular Weight865.18 g/mol
Exact Mass864.53
IUPAC Nameethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)
SMILESCC.COc1cccc(-c2[nH]c(C)cc2C(=O)NCC2CCC(c3ccnc(C)c3)CC2)c1.COc1cccc(-c2[nH]c(C)cc2C(=O)NCC2CCC(c3ccnc(C)c3)CC2)c1
InChIInChI=1S/2C26H31N3O2.C2H6/c2*1-17-13-21(11-12-27-17)20-9-7-19(8-10-20)16-28-26(30)24-14-18(2)29-25(24)22-5-4-6-23(15-22)31-3;1-2/h2*4-6,11-15,19-20,29H,7-10,16H2,1-3H3,(H,28,30);1-2H3
InChIKeyMHIIYDGPDFWVIU-UHFFFAOYSA-N
XLogP11.84
TPSA134.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.18
LogP ≤ 511.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)?
The IUPAC name of ethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide) (CID 142279774) is ethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide).
What is the SMILES notation for ethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)?
The canonical SMILES for ethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide) is CC.COc1cccc(-c2[nH]c(C)cc2C(=O)NCC2CCC(c3ccnc(C)c3)CC2)c1.COc1cccc(-c2[nH]c(C)cc2C(=O)NCC2CCC(c3ccnc(C)c3)CC2)c1.
What is the InChIKey of ethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)?
The InChIKey is MHIIYDGPDFWVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31N3O2.C2H6/c2*1-17-13-21(11-12-27-17)20-9-7-19(8-10-20)16-28-26(30)24-14-18(2)29-25(24)22-5-4-6-23(15-22)31-3;1-2/h2*4-6,11-15,19-20,29H,7-10,16H2,1-3H3,(H,28,30);1-2H3.
What are the key properties of ethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide)?
ethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide) has a molecular weight of 865.18 g/mol, XLogP of 11.84, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(2-(3-methoxyphenyl)-5-methyl-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]-1H-pyrrole-3-carboxamide) is sourced from PubChem (CID 142279774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).