(2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid

C18H17ClN2O5 — CID 108786570

IUPAC(2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1c2c(nc3ccc(Cl)cc13)CCC2)C(=O)O
InChIInChI=1S/C18H17ClN2O5/c19-9-4-5-13-11(8-9)16(10-2-1-3-12(10)20-13)17(24)21-14(18(25)26)6-7-15(22)23/h4-5,8,14H,1-3,6-7H2,(H,21,24)(H,22,23)(H,25,26)/t14-/m0/s1
InChIKeyJWCYVDSNUXBKQX-AWEZNQCLSA-N
MW376.80 g/mol
LogP2.42
Rot. Bonds6

About (2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid

(2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid (PubChem CID 108786570) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is (2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid
PubChem CID108786570
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name(2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1c2c(nc3ccc(Cl)cc13)CCC2)C(=O)O
InChIInChI=1S/C18H17ClN2O5/c19-9-4-5-13-11(8-9)16(10-2-1-3-12(10)20-13)17(24)21-14(18(25)26)6-7-15(22)23/h4-5,8,14H,1-3,6-7H2,(H,21,24)(H,22,23)(H,25,26)/t14-/m0/s1
InChIKeyJWCYVDSNUXBKQX-AWEZNQCLSA-N
XLogP2.42
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid with MolForge

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Related Compounds

2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid
CID 108786538
3-[[4-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]benzoyl]amino]propanoic acid
CID 108799650
N-(2-acetamidoethyl)-7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108799636
7-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108799665
7-chloro-N-(2,6-diethylphenyl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108786468
7-chloro-N-(2,3,4-trifluorophenyl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108799495
7-chloro-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108786464
7-chloro-N-(2-propan-2-ylphenyl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108786414
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009
7-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108799559
7-chloro-N-(5-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108799640
7-chloro-N-(2-oxo-1H-pyrimidin-6-yl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108799513

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid (CID 108786570) is (2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1c2c(nc3ccc(Cl)cc13)CCC2)C(=O)O.
What is the InChIKey of (2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid?
The InChIKey is JWCYVDSNUXBKQX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c19-9-4-5-13-11(8-9)16(10-2-1-3-12(10)20-13)17(24)21-14(18(25)26)6-7-15(22)23/h4-5,8,14H,1-3,6-7H2,(H,21,24)(H,22,23)(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid?
(2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid has a molecular weight of 376.80 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 108786570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).