3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide

C22H23N3O2 — CID 39211839

IUPAC3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
SMILESO=C(NCC1CCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H23N3O2/c26-21(23-14-16-8-4-5-9-16)20-18-12-6-7-13-19(18)22(27)25(24-20)15-17-10-2-1-3-11-17/h1-3,6-7,10-13,16H,4-5,8-9,14-15H2,(H,23,26)
InChIKeyAFRPWELMRMBNSN-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.36
Rot. Bonds5

About 3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide

3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide (PubChem CID 39211839) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
PubChem CID39211839
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Name3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
SMILESO=C(NCC1CCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H23N3O2/c26-21(23-14-16-8-4-5-9-16)20-18-12-6-7-13-19(18)22(27)25(24-20)15-17-10-2-1-3-11-17/h1-3,6-7,10-13,16H,4-5,8-9,14-15H2,(H,23,26)
InChIKeyAFRPWELMRMBNSN-UHFFFAOYSA-N
XLogP3.36
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide
CID 38454779
3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide
CID 55725176
3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide
CID 46539807
3-benzyl-4-oxo-N-(2-pyrrolidin-1-ylbutyl)phthalazine-1-carboxamide
CID 43064928
3-benzyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]phthalazine-1-carboxamide
CID 2472792
3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
CID 4002441
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7276880
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 9051599
3-benzyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-4-oxophthalazine-1-carboxamide
CID 167831678
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 41261547

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide (CID 39211839) is 3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide is O=C(NCC1CCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is AFRPWELMRMBNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-21(23-14-16-8-4-5-9-16)20-18-12-6-7-13-19(18)22(27)25(24-20)15-17-10-2-1-3-11-17/h1-3,6-7,10-13,16H,4-5,8-9,14-15H2,(H,23,26).
What are the key properties of 3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide?
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 39211839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).