(2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide

C23H26ClN3O3 — CID 118491017

IUPAC(2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide
SMILESCCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCc2cccnc21
InChIInChI=1S/C23H26ClN3O3/c1-2-15-7-8-18(24)13-17(15)14-26-21(28)19-6-4-12-27(19)22(29)23(30)10-9-16-5-3-11-25-20(16)23/h3,5,7-8,11,13,19,30H,2,4,6,9-10,12,14H2,1H3,(H,26,28)/t19-,23?/m0/s1
InChIKeyUGDMTWKUANSFCW-HSTJUUNISA-N
MW427.93 g/mol
LogP2.74
Rot. Bonds5

About (2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 118491017) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is (2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide
PubChem CID118491017
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name(2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide
SMILESCCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCc2cccnc21
InChIInChI=1S/C23H26ClN3O3/c1-2-15-7-8-18(24)13-17(15)14-26-21(28)19-6-4-12-27(19)22(29)23(30)10-9-16-5-3-11-25-20(16)23/h3,5,7-8,11,13,19,30H,2,4,6,9-10,12,14H2,1H3,(H,26,28)/t19-,23?/m0/s1
InChIKeyUGDMTWKUANSFCW-HSTJUUNISA-N
XLogP2.74
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(7-chloro-5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide
CID 11181141
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 140695741
tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid
CID 118482702
N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59908982
N-[(2,4-dichlorophenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17431239
1-acetyl-N-[(5-chloro-2-methylphenyl)methyl]piperidine-2-carboxamide
CID 119044208
(2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
CID 12021268
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 11342200
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide
CID 10297623
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[3-(pyridin-4-ylmethyl)-1,2-dihydropyrrole-3-carbonyl]pyrrolidine-2-carboxamide
CID 118482720

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide (CID 118491017) is (2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide is CCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCc2cccnc21.
What is the InChIKey of (2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is UGDMTWKUANSFCW-HSTJUUNISA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-2-15-7-8-18(24)13-17(15)14-26-21(28)19-6-4-12-27(19)22(29)23(30)10-9-16-5-3-11-25-20(16)23/h3,5,7-8,11,13,19,30H,2,4,6,9-10,12,14H2,1H3,(H,26,28)/t19-,23?/m0/s1.
What are the key properties of (2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 427.93 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118491017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).