(3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

C16H17ClN4O2 — CID 175054495

IUPAC(3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CC(Nc3nc(Cl)cc4ncccc34)C[C@H]2C1
InChIInChI=1S/C16H17ClN4O2/c17-14-6-13-12(2-1-3-18-13)15(20-14)19-11-4-9-7-21(16(22)23)8-10(9)5-11/h1-3,6,9-11H,4-5,7-8H2,(H,19,20)(H,22,23)/t9-,10+,11?
InChIKeyLAVIQKSDEGLXTN-ZACCUICWSA-N
MW332.79 g/mol
LogP3.08
Rot. Bonds2

About (3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

(3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 175054495) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is (3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID175054495
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name(3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CC(Nc3nc(Cl)cc4ncccc34)C[C@H]2C1
InChIInChI=1S/C16H17ClN4O2/c17-14-6-13-12(2-1-3-18-13)15(20-14)19-11-4-9-7-21(16(22)23)8-10(9)5-11/h1-3,6,9-11H,4-5,7-8H2,(H,19,20)(H,22,23)/t9-,10+,11?
InChIKeyLAVIQKSDEGLXTN-ZACCUICWSA-N
XLogP3.08
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

3-[(7-chloro-1,6-naphthyridin-5-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 166769956
5-[(2-chloro-5-methylpyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 118394020
3-[4-[(7-chloro-1,6-naphthyridin-5-yl)amino]-2-ethyl-6-methylpiperidin-1-yl]propanenitrile
CID 146645217
3-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)isoquinolin-1-amine
CID 154878532
3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylic acid
CID 154499566
2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 154340043
3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 141437405
3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpiperidine-1-carboxylic acid
CID 118115660
[(3S)-3-[(2-phenylquinazolin-4-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 97016537
2-[4-[[7-(4-morpholin-4-ylphenyl)-1,6-naphthyridin-5-yl]amino]cyclohexyl]acetamide
CID 91234911
2,6-dichloro-N-quinolin-5-ylpyridine-4-carboxamide
CID 2782162
1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
CID 140802135

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of (3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (CID 175054495) is (3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is O=C(O)N1C[C@H]2CC(Nc3nc(Cl)cc4ncccc34)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is LAVIQKSDEGLXTN-ZACCUICWSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c17-14-6-13-12(2-1-3-18-13)15(20-14)19-11-4-9-7-21(16(22)23)8-10(9)5-11/h1-3,6,9-11H,4-5,7-8H2,(H,19,20)(H,22,23)/t9-,10+,11?.
What are the key properties of (3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
(3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 332.79 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(7-chloro-1,6-naphthyridin-5-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 175054495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).