2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

C25H31NO4 — CID 158127655

IUPAC2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESC=CCCn1cc(C#CC(C)(O)C2CC2)c2c(c1=O)CC(C)=C2C(=O)OCC(C)C
InChIInChI=1S/C25H31NO4/c1-6-7-12-26-14-18(10-11-25(5,29)19-8-9-19)22-20(23(26)27)13-17(4)21(22)24(28)30-15-16(2)3/h6,14,16,19,29H,1,7-9,12-13,15H2,2-5H3
InChIKeyJMZGHHJWPKOVPV-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.47
Rot. Bonds7

About 2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (PubChem CID 158127655) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
PubChem CID158127655
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESC=CCCn1cc(C#CC(C)(O)C2CC2)c2c(c1=O)CC(C)=C2C(=O)OCC(C)C
InChIInChI=1S/C25H31NO4/c1-6-7-12-26-14-18(10-11-25(5,29)19-8-9-19)22-20(23(26)27)13-17(4)21(22)24(28)30-15-16(2)3/h6,14,16,19,29H,1,7-9,12-13,15H2,2-5H3
InChIKeyJMZGHHJWPKOVPV-UHFFFAOYSA-N
XLogP3.47
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (CID 158127655) is 2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is C=CCCn1cc(C#CC(C)(O)C2CC2)c2c(c1=O)CC(C)=C2C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The InChIKey is JMZGHHJWPKOVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-6-7-12-26-14-18(10-11-25(5,29)19-8-9-19)22-20(23(26)27)13-17(4)21(22)24(28)30-15-16(2)3/h6,14,16,19,29H,1,7-9,12-13,15H2,2-5H3.
What are the key properties of 2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-but-3-enyl-4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is sourced from PubChem (CID 158127655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).