2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid

C22H25N3O3 — CID 71140408

IUPAC2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid
SMILESNC(CCC(=O)c1cccnc1)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C22H25N3O3/c23-22(21(27)28,11-10-19(26)14-5-4-12-24-13-14)20-15-6-1-2-8-17(15)25-18-9-3-7-16(18)20/h1-2,4-6,8,12-13,16,18,20,25H,3,7,9-11,23H2,(H,27,28)/t16-,18+,20?,22?/m0/s1
InChIKeyRCCCPAJRYSSRPB-JJTGVYJMSA-N
MW379.46 g/mol
LogP3.20
Rot. Bonds6

About 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid

2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid (PubChem CID 71140408) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid.

Molecular Properties

Compound Name2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid
PubChem CID71140408
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid
SMILESNC(CCC(=O)c1cccnc1)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C22H25N3O3/c23-22(21(27)28,11-10-19(26)14-5-4-12-24-13-14)20-15-6-1-2-8-17(15)25-18-9-3-7-16(18)20/h1-2,4-6,8,12-13,16,18,20,25H,3,7,9-11,23H2,(H,27,28)/t16-,18+,20?,22?/m0/s1
InChIKeyRCCCPAJRYSSRPB-JJTGVYJMSA-N
XLogP3.20
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid?
The IUPAC name of 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid (CID 71140408) is 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid.
What is the SMILES notation for 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid?
The canonical SMILES for 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid is NC(CCC(=O)c1cccnc1)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12.
What is the InChIKey of 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid?
The InChIKey is RCCCPAJRYSSRPB-JJTGVYJMSA-N. The full InChI is InChI=1S/C22H25N3O3/c23-22(21(27)28,11-10-19(26)14-5-4-12-24-13-14)20-15-6-1-2-8-17(15)25-18-9-3-7-16(18)20/h1-2,4-6,8,12-13,16,18,20,25H,3,7,9-11,23H2,(H,27,28)/t16-,18+,20?,22?/m0/s1.
What are the key properties of 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid?
2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid has a molecular weight of 379.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-oxo-5-pyridin-3-ylpentanoic acid is sourced from PubChem (CID 71140408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).