[5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide

C43H38BrClN3O4P — CID 129080816

IUPAC[5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide
SMILESCOC(=O)Nc1ccc(-c2cccc(C(=O)c3ccc(Cl)cn3)c2)c(NC(=O)CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C43H37ClN3O4P.BrH/c1-51-43(50)46-34-24-25-38(31-14-13-15-32(28-31)42(49)39-26-23-33(44)30-45-39)40(29-34)47-41(48)22-11-12-27-52(35-16-5-2-6-17-35,36-18-7-3-8-19-36)37-20-9-4-10-21-37;/h2-10,13-21,23-26,28-30H,11-12,22,27H2,1H3,(H-,46,47,48,50);1H
InChIKeyIRQMFCXQURMEKJ-UHFFFAOYSA-N
MW807.12 g/mol
LogP5.92
Rot. Bonds13

About [5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide

[5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide (PubChem CID 129080816) has the molecular formula C43H38BrClN3O4P and a molecular weight of 807.12 g/mol. Its IUPAC name is [5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide
PubChem CID129080816
Molecular FormulaC43H38BrClN3O4P
Molecular Weight807.12 g/mol
Exact Mass805.15
IUPAC Name[5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide
SMILESCOC(=O)Nc1ccc(-c2cccc(C(=O)c3ccc(Cl)cn3)c2)c(NC(=O)CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-]
InChIInChI=1S/C43H37ClN3O4P.BrH/c1-51-43(50)46-34-24-25-38(31-14-13-15-32(28-31)42(49)39-26-23-33(44)30-45-39)40(29-34)47-41(48)22-11-12-27-52(35-16-5-2-6-17-35,36-18-7-3-8-19-36)37-20-9-4-10-21-37;/h2-10,13-21,23-26,28-30H,11-12,22,27H2,1H3,(H-,46,47,48,50);1H
InChIKeyIRQMFCXQURMEKJ-UHFFFAOYSA-N
XLogP5.92
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.12
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid
CID 129080808
methyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate
CID 175146065
methyl N-[3-(4-phenylbutanoylamino)phenyl]carbamate
CID 60533219
N-(2-benzoyl-4-chlorophenyl)-4-phenoxybutanamide
CID 19172248
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
(2R)-2-[(5-chloropyridine-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820649
[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium
CID 88754434
methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate
CID 13023189
5-chloro-N-phenacylpyridine-2-carboxamide
CID 64991922
(5-chloro-2-pyridinyl)-(3,5-dimethoxy-4-methylphenyl)methanone
CID 169324742
methyl N-[3-amino-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate
CID 175147104
5-chloro-N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyridine-2-carboxamide
CID 77037502

Frequently Asked Questions

What is the IUPAC name of [5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide?
The IUPAC name of [5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide (CID 129080816) is [5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide.
What is the SMILES notation for [5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide?
The canonical SMILES for [5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide is COC(=O)Nc1ccc(-c2cccc(C(=O)c3ccc(Cl)cn3)c2)c(NC(=O)CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Br-].
What is the InChIKey of [5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide?
The InChIKey is IRQMFCXQURMEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37ClN3O4P.BrH/c1-51-43(50)46-34-24-25-38(31-14-13-15-32(28-31)42(49)39-26-23-33(44)30-45-39)40(29-34)47-41(48)22-11-12-27-52(35-16-5-2-6-17-35,36-18-7-3-8-19-36)37-20-9-4-10-21-37;/h2-10,13-21,23-26,28-30H,11-12,22,27H2,1H3,(H-,46,47,48,50);1H.
What are the key properties of [5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide?
[5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide has a molecular weight of 807.12 g/mol, XLogP of 5.92, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide is sourced from PubChem (CID 129080816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).