2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid

C20H21N3O6 — CID 67086623

IUPAC2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
SMILESCOc1ccc2cc3c(O)c(C(=O)NCC(=O)O)c(=O)n(C4CCCC4)n3c2c1
InChIInChI=1S/C20H21N3O6/c1-29-13-7-6-11-8-15-18(26)17(19(27)21-10-16(24)25)20(28)22(12-4-2-3-5-12)23(15)14(11)9-13/h6-9,12,26H,2-5,10H2,1H3,(H,21,27)(H,24,25)
InChIKeyQYHADMSUZSQSII-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.90
Rot. Bonds5

About 2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid

2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (PubChem CID 67086623) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
PubChem CID67086623
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
SMILESCOc1ccc2cc3c(O)c(C(=O)NCC(=O)O)c(=O)n(C4CCCC4)n3c2c1
InChIInChI=1S/C20H21N3O6/c1-29-13-7-6-11-8-15-18(26)17(19(27)21-10-16(24)25)20(28)22(12-4-2-3-5-12)23(15)14(11)9-13/h6-9,12,26H,2-5,10H2,1H3,(H,21,27)(H,24,25)
InChIKeyQYHADMSUZSQSII-UHFFFAOYSA-N
XLogP1.90
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (CID 67086623) is 2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is COc1ccc2cc3c(O)c(C(=O)NCC(=O)O)c(=O)n(C4CCCC4)n3c2c1.
What is the InChIKey of 2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The InChIKey is QYHADMSUZSQSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-29-13-7-6-11-8-15-18(26)17(19(27)21-10-16(24)25)20(28)22(12-4-2-3-5-12)23(15)14(11)9-13/h6-9,12,26H,2-5,10H2,1H3,(H,21,27)(H,24,25).
What are the key properties of 2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid has a molecular weight of 399.40 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopentyl-4-hydroxy-8-methoxy-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 67086623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).