(2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide

C27H27ClN7O4+ — CID 91104040

IUPAC(2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)NCc1ccccc1-n1cnnn1)C(=O)C(O)(c1cccc(Cl)c1)c1ccc[n+]([O-])c1
InChIInChI=1S/C27H26ClN7O4/c1-19-7-6-14-35(19,26(37)29-16-20-8-2-3-12-24(20)34-18-30-31-32-34)25(36)27(38,21-9-4-11-23(28)15-21)22-10-5-13-33(39)17-22/h2-5,8-13,15,17-19,38H,6-7,14,16H2,1H3/p+1/t19-,27?,35?/m1/s1
InChIKeyYOYDAFQTPVNCEK-OCZLMSGVSA-O
MW549.01 g/mol
LogP2.62
Rot. Bonds6

About (2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide

(2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide (PubChem CID 91104040) has the molecular formula C27H27ClN7O4+ and a molecular weight of 549.01 g/mol. Its IUPAC name is (2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide
PubChem CID91104040
Molecular FormulaC27H27ClN7O4+
Molecular Weight549.01 g/mol
Exact Mass548.18
IUPAC Name(2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)NCc1ccccc1-n1cnnn1)C(=O)C(O)(c1cccc(Cl)c1)c1ccc[n+]([O-])c1
InChIInChI=1S/C27H26ClN7O4/c1-19-7-6-14-35(19,26(37)29-16-20-8-2-3-12-24(20)34-18-30-31-32-34)25(36)27(38,21-9-4-11-23(28)15-21)22-10-5-13-33(39)17-22/h2-5,8-13,15,17-19,38H,6-7,14,16H2,1H3/p+1/t19-,27?,35?/m1/s1
InChIKeyYOYDAFQTPVNCEK-OCZLMSGVSA-O
XLogP2.62
TPSA136.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.01
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[(3S)-2-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-3-hydroxy-4-methylpentanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91340310
N-[(3-chlorophenyl)methyl]-2-(tetrazol-1-yl)benzamide
CID 9208938
(2S,4S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-4,5-dimethylpyrrolidine-2-carboxamide
CID 70288858
1-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide
CID 153287122
(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1,2-oxazolidine-3-carboxamide;hydrochloride
CID 66755297
acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine
CID 68844112
(3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide
CID 153286727
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]-4,4-dimethylpentanamide
CID 58760153
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-piperidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 142162747
4-chloro-N-phenyl-2-(tetrazol-1-yl)benzamide
CID 42571537
5-chloro-N-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2-(tetrazol-1-yl)benzamide
CID 167941397
methyl 2-[[4-chloro-2-(tetrazol-1-yl)benzoyl]amino]acetate
CID 42570048

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide (CID 91104040) is (2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)NCc1ccccc1-n1cnnn1)C(=O)C(O)(c1cccc(Cl)c1)c1ccc[n+]([O-])c1.
What is the InChIKey of (2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide?
The InChIKey is YOYDAFQTPVNCEK-OCZLMSGVSA-O. The full InChI is InChI=1S/C27H26ClN7O4/c1-19-7-6-14-35(19,26(37)29-16-20-8-2-3-12-24(20)34-18-30-31-32-34)25(36)27(38,21-9-4-11-23(28)15-21)22-10-5-13-33(39)17-22/h2-5,8-13,15,17-19,38H,6-7,14,16H2,1H3/p+1/t19-,27?,35?/m1/s1.
What are the key properties of (2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide?
(2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide has a molecular weight of 549.01 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(3-chlorophenyl)-2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)acetyl]-2-methyl-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91104040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).