1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide

C33H43N5O3 — CID 171086110

IUPAC1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide
SMILESCCN1[C@@H]2CC[C@H]1CN(c1ccc(C)c(C(=O)N[C@H](C)c3cc(OC)cc(-c4cc(C(=O)NC)n(CC)c4)c3)c1)C2
InChIInChI=1S/C33H43N5O3/c1-7-36-18-25(16-31(36)33(40)34-5)24-13-23(14-29(15-24)41-6)22(4)35-32(39)30-17-26(10-9-21(30)3)37-19-27-11-12-28(20-37)38(27)8-2/h9-10,13-18,22,27-28H,7-8,11-12,19-20H2,1-6H3,(H,34,40)(H,35,39)/t22-,27-,28+/m1/s1
InChIKeyJMPCFOLENBVKKW-OFEZKSIWSA-N
MW557.74 g/mol
LogP5.02
Rot. Bonds9

About 1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide

1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide (PubChem CID 171086110) has the molecular formula C33H43N5O3 and a molecular weight of 557.74 g/mol. Its IUPAC name is 1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide
PubChem CID171086110
Molecular FormulaC33H43N5O3
Molecular Weight557.74 g/mol
Exact Mass557.34
IUPAC Name1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide
SMILESCCN1[C@@H]2CC[C@H]1CN(c1ccc(C)c(C(=O)N[C@H](C)c3cc(OC)cc(-c4cc(C(=O)NC)n(CC)c4)c3)c1)C2
InChIInChI=1S/C33H43N5O3/c1-7-36-18-25(16-31(36)33(40)34-5)24-13-23(14-29(15-24)41-6)22(4)35-32(39)30-17-26(10-9-21(30)3)37-19-27-11-12-28(20-37)38(27)8-2/h9-10,13-18,22,27-28H,7-8,11-12,19-20H2,1-6H3,(H,34,40)(H,35,39)/t22-,27-,28+/m1/s1
InChIKeyJMPCFOLENBVKKW-OFEZKSIWSA-N
XLogP5.02
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide with MolForge

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Related Compounds

N-[(1R)-1-[3-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1-methylpyrrol-3-yl]-5-methoxyphenyl]ethyl]-5-[(1R,5S)-8-(iodomethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide
CID 174283599
N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide
CID 171086157
5-[(1R,5S)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 174283369
5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086405
N-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide
CID 171086258
5-[2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086403
4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane
CID 171086229
N-[(1R)-1-(3-methoxy-5-phenylphenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116202
N-[(1R)-1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]ethyl]-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide;hydrochloride
CID 171085914
5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 174283675
5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide
CID 165115968
5-[(1R,4R)-5-cyclobutyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086354

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide?
The IUPAC name of 1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide (CID 171086110) is 1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide.
What is the SMILES notation for 1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide?
The canonical SMILES for 1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide is CCN1[C@@H]2CC[C@H]1CN(c1ccc(C)c(C(=O)N[C@H](C)c3cc(OC)cc(-c4cc(C(=O)NC)n(CC)c4)c3)c1)C2.
What is the InChIKey of 1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide?
The InChIKey is JMPCFOLENBVKKW-OFEZKSIWSA-N. The full InChI is InChI=1S/C33H43N5O3/c1-7-36-18-25(16-31(36)33(40)34-5)24-13-23(14-29(15-24)41-6)22(4)35-32(39)30-17-26(10-9-21(30)3)37-19-27-11-12-28(20-37)38(27)8-2/h9-10,13-18,22,27-28H,7-8,11-12,19-20H2,1-6H3,(H,34,40)(H,35,39)/t22-,27-,28+/m1/s1.
What are the key properties of 1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide?
1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide has a molecular weight of 557.74 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-[(1R)-1-[[5-[(1S,5R)-8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N-methylpyrrole-2-carboxamide is sourced from PubChem (CID 171086110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).