2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid

C27H26N4O4 — CID 71140407

IUPAC2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid
SMILESNC(CC(=O)C(=O)c1cccc(-c2ccnnc2)c1)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C27H26N4O4/c28-27(26(34)35,24-19-7-1-2-9-21(19)31-22-10-4-8-20(22)24)14-23(32)25(33)17-6-3-5-16(13-17)18-11-12-29-30-15-18/h1-3,5-7,9,11-13,15,20,22,24,31H,4,8,10,14,28H2,(H,34,35)/t20-,22+,24?,27?/m0/s1
InChIKeyNHSLVDNOALREDR-JNQSKHNJSA-N
MW470.53 g/mol
LogP3.45
Rot. Bonds7

About 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid

2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid (PubChem CID 71140407) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid.

Molecular Properties

Compound Name2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid
PubChem CID71140407
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid
SMILESNC(CC(=O)C(=O)c1cccc(-c2ccnnc2)c1)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C27H26N4O4/c28-27(26(34)35,24-19-7-1-2-9-21(19)31-22-10-4-8-20(22)24)14-23(32)25(33)17-6-3-5-16(13-17)18-11-12-29-30-15-18/h1-3,5-7,9,11-13,15,20,22,24,31H,4,8,10,14,28H2,(H,34,35)/t20-,22+,24?,27?/m0/s1
InChIKeyNHSLVDNOALREDR-JNQSKHNJSA-N
XLogP3.45
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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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-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid?
The IUPAC name of 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid (CID 71140407) is 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic 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-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid?
The canonical SMILES for 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid is NC(CC(=O)C(=O)c1cccc(-c2ccnnc2)c1)(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-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid?
The InChIKey is NHSLVDNOALREDR-JNQSKHNJSA-N. The full InChI is InChI=1S/C27H26N4O4/c28-27(26(34)35,24-19-7-1-2-9-21(19)31-22-10-4-8-20(22)24)14-23(32)25(33)17-6-3-5-16(13-17)18-11-12-29-30-15-18/h1-3,5-7,9,11-13,15,20,22,24,31H,4,8,10,14,28H2,(H,34,35)/t20-,22+,24?,27?/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-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid?
2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid has a molecular weight of 470.53 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid is sourced from PubChem (CID 71140407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).