2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

C25H33NO4 — CID 158504926

IUPAC2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCCCC(C)(C)OC(=O)C1=C(C)Cc2c1c(C#CC(C)(O)C1CC1)cn(C)c2=O
InChIInChI=1S/C25H33NO4/c1-7-8-12-24(3,4)30-23(28)20-16(2)14-19-21(20)17(15-26(6)22(19)27)11-13-25(5,29)18-9-10-18/h15,18,29H,7-10,12,14H2,1-6H3
InChIKeyPKISQOGORJHOIM-UHFFFAOYSA-N
MW411.54 g/mol
LogP3.74
Rot. Bonds6

About 2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (PubChem CID 158504926) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
PubChem CID158504926
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCCCC(C)(C)OC(=O)C1=C(C)Cc2c1c(C#CC(C)(O)C1CC1)cn(C)c2=O
InChIInChI=1S/C25H33NO4/c1-7-8-12-24(3,4)30-23(28)20-16(2)14-19-21(20)17(15-26(6)22(19)27)11-13-25(5,29)18-9-10-18/h15,18,29H,7-10,12,14H2,1-6H3
InChIKeyPKISQOGORJHOIM-UHFFFAOYSA-N
XLogP3.74
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 158540879
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CID 161671241
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CID 157219795
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CID 157305535
CID 157305535
CID 157436885
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CID 157558889
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CID 157726478

Frequently Asked Questions

What is the IUPAC name of 2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The IUPAC name of 2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (CID 158504926) is 2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.
What is the SMILES notation for 2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The canonical SMILES for 2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is CCCCC(C)(C)OC(=O)C1=C(C)Cc2c1c(C#CC(C)(O)C1CC1)cn(C)c2=O.
What is the InChIKey of 2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The InChIKey is PKISQOGORJHOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-7-8-12-24(3,4)30-23(28)20-16(2)14-19-21(20)17(15-26(6)22(19)27)11-13-25(5,29)18-9-10-18/h15,18,29H,7-10,12,14H2,1-6H3.
What are the key properties of 2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexan-2-yl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is sourced from PubChem (CID 158504926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).