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

C34H42IN5O4 — CID 174283599

IUPACN-[(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
SMILESCOc1cc(-c2cc(C(=O)N3CC[C@H](O)C3)n(C)c2)cc([C@@H](C)NC(=O)c2cc(N3C[C@H]4CC[C@@H](C3)N4CI)ccc2C)c1
InChIInChI=1S/C34H42IN5O4/c1-21-5-6-26(39-17-27-7-8-28(18-39)40(27)20-35)15-31(21)33(42)36-22(2)23-11-24(13-30(12-23)44-4)25-14-32(37(3)16-25)34(43)38-10-9-29(41)19-38/h5-6,11-16,22,27-29,41H,7-10,17-20H2,1-4H3,(H,36,42)/t22-,27-,28+,29+/m1/s1
InChIKeyIDYUUTZVCLKTFH-BWUJXXCWSA-N
MW711.65 g/mol
LogP4.75
Rot. Bonds8

About 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

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 (PubChem CID 174283599) has the molecular formula C34H42IN5O4 and a molecular weight of 711.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID174283599
Molecular FormulaC34H42IN5O4
Molecular Weight711.65 g/mol
Exact Mass711.23
IUPAC NameN-[(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
SMILESCOc1cc(-c2cc(C(=O)N3CC[C@H](O)C3)n(C)c2)cc([C@@H](C)NC(=O)c2cc(N3C[C@H]4CC[C@@H](C3)N4CI)ccc2C)c1
InChIInChI=1S/C34H42IN5O4/c1-21-5-6-26(39-17-27-7-8-28(18-39)40(27)20-35)15-31(21)33(42)36-22(2)23-11-24(13-30(12-23)44-4)25-14-32(37(3)16-25)34(43)38-10-9-29(41)19-38/h5-6,11-16,22,27-29,41H,7-10,17-20H2,1-4H3,(H,36,42)/t22-,27-,28+,29+/m1/s1
InChIKeyIDYUUTZVCLKTFH-BWUJXXCWSA-N
XLogP4.75
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.65
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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
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
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-[1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide
CID 171086258
N-[(1R)-1-(3-methoxy-5-phenylphenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116202
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
5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide
CID 165115968
N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165115936
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cc(C(=O)N3CC[C@H](O)C3)n(C)c2)cc([C@@H](C)NC(=O)c2cc(N3C[C@H]4CC[C@@H](C3)N4CI)ccc2C)c1.
What is the InChIKey of 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?
The InChIKey is IDYUUTZVCLKTFH-BWUJXXCWSA-N. The full InChI is InChI=1S/C34H42IN5O4/c1-21-5-6-26(39-17-27-7-8-28(18-39)40(27)20-35)15-31(21)33(42)36-22(2)23-11-24(13-30(12-23)44-4)25-14-32(37(3)16-25)34(43)38-10-9-29(41)19-38/h5-6,11-16,22,27-29,41H,7-10,17-20H2,1-4H3,(H,36,42)/t22-,27-,28+,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 711.65 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174283599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).