2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid

C16H18N4O3 — CID 156517703

IUPAC2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1-c1nn(C/C(N)=C/C=C\N)cc1CC2
InChIInChI=1S/C16H18N4O3/c1-9-13-12(23-15(9)16(21)22)5-4-10-7-20(19-14(10)13)8-11(18)3-2-6-17/h2-3,6-7H,4-5,8,17-18H2,1H3,(H,21,22)/b6-2-,11-3-
InChIKeyBIOIOCIRFBPCTQ-HGPKVDOPSA-N
MW314.35 g/mol
LogP1.56
Rot. Bonds4

About 2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid

2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid (PubChem CID 156517703) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid
PubChem CID156517703
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1-c1nn(C/C(N)=C/C=C\N)cc1CC2
InChIInChI=1S/C16H18N4O3/c1-9-13-12(23-15(9)16(21)22)5-4-10-7-20(19-14(10)13)8-11(18)3-2-6-17/h2-3,6-7H,4-5,8,17-18H2,1H3,(H,21,22)/b6-2-,11-3-
InChIKeyBIOIOCIRFBPCTQ-HGPKVDOPSA-N
XLogP1.56
TPSA120.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid?
The IUPAC name of 2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid (CID 156517703) is 2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid.
What is the SMILES notation for 2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid?
The canonical SMILES for 2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid is Cc1c(C(=O)O)oc2c1-c1nn(C/C(N)=C/C=C\N)cc1CC2.
What is the InChIKey of 2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid?
The InChIKey is BIOIOCIRFBPCTQ-HGPKVDOPSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-9-13-12(23-15(9)16(21)22)5-4-10-7-20(19-14(10)13)8-11(18)3-2-6-17/h2-3,6-7H,4-5,8,17-18H2,1H3,(H,21,22)/b6-2-,11-3-.
What are the key properties of 2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid?
2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carboxylic acid is sourced from PubChem (CID 156517703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).