4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide

C25H35N3O2 — CID 90490157

IUPAC4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCc2nn(C3CCCC3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C25H35N3O2/c1-2-3-8-18-13-15-19(16-14-18)24(29)26-17-23-21-11-6-7-12-22(21)25(30)28(27-23)20-9-4-5-10-20/h6-7,11-12,18-20H,2-5,8-10,13-17H2,1H3,(H,26,29)
InChIKeyWNXNQLSKGATMMI-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.12
Rot. Bonds7

About 4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide

4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 90490157) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide
PubChem CID90490157
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCc2nn(C3CCCC3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C25H35N3O2/c1-2-3-8-18-13-15-19(16-14-18)24(29)26-17-23-21-11-6-7-12-22(21)25(30)28(27-23)20-9-4-5-10-20/h6-7,11-12,18-20H,2-5,8-10,13-17H2,1H3,(H,26,29)
InChIKeyWNXNQLSKGATMMI-UHFFFAOYSA-N
XLogP5.12
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide (CID 90490157) is 4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)NCc2nn(C3CCCC3)c(=O)c3ccccc23)CC1.
What is the InChIKey of 4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is WNXNQLSKGATMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-2-3-8-18-13-15-19(16-14-18)24(29)26-17-23-21-11-6-7-12-22(21)25(30)28(27-23)20-9-4-5-10-20/h6-7,11-12,18-20H,2-5,8-10,13-17H2,1H3,(H,26,29).
What are the key properties of 4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide?
4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 409.57 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 90490157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).