5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide

C35H39N5O4 — CID 112500267

IUPAC5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide
SMILESCCNC(=O)NCc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C)c(-c2cc(C(=O)N(C)c3ccc(O)cc3)c(C)n2C)c1
InChIInChI=1S/C35H39N5O4/c1-6-36-35(44)37-20-24-11-16-29(34(43)40-21-26-10-8-7-9-25(26)17-22(40)2)31(18-24)32-19-30(23(3)38(32)4)33(42)39(5)27-12-14-28(41)15-13-27/h7-16,18-19,22,41H,6,17,20-21H2,1-5H3,(H2,36,37,44)/t22-/m1/s1
InChIKeyMBYDIBWADVOSTD-JOCHJYFZSA-N
MW593.73 g/mol
LogP5.39
Rot. Bonds7

About 5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide

5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide (PubChem CID 112500267) has the molecular formula C35H39N5O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is 5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide
PubChem CID112500267
Molecular FormulaC35H39N5O4
Molecular Weight593.73 g/mol
Exact Mass593.30
IUPAC Name5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide
SMILESCCNC(=O)NCc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C)c(-c2cc(C(=O)N(C)c3ccc(O)cc3)c(C)n2C)c1
InChIInChI=1S/C35H39N5O4/c1-6-36-35(44)37-20-24-11-16-29(34(43)40-21-26-10-8-7-9-25(26)17-22(40)2)31(18-24)32-19-30(23(3)38(32)4)33(42)39(5)27-12-14-28(41)15-13-27/h7-16,18-19,22,41H,6,17,20-21H2,1-5H3,(H2,36,37,44)/t22-/m1/s1
InChIKeyMBYDIBWADVOSTD-JOCHJYFZSA-N
XLogP5.39
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide (CID 112500267) is 5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide is CCNC(=O)NCc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C)c(-c2cc(C(=O)N(C)c3ccc(O)cc3)c(C)n2C)c1.
What is the InChIKey of 5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?
The InChIKey is MBYDIBWADVOSTD-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H39N5O4/c1-6-36-35(44)37-20-24-11-16-29(34(43)40-21-26-10-8-7-9-25(26)17-22(40)2)31(18-24)32-19-30(23(3)38(32)4)33(42)39(5)27-12-14-28(41)15-13-27/h7-16,18-19,22,41H,6,17,20-21H2,1-5H3,(H2,36,37,44)/t22-/m1/s1.
What are the key properties of 5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?
5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide has a molecular weight of 593.73 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(ethylcarbamoylamino)methyl]-2-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 112500267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).