N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C20H27N3O3 — CID 51222711

IUPACN-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NCCCOCC2CC2)c2ccccc2c1=O
InChIInChI=1S/C20H27N3O3/c1-14(2)12-23-20(25)17-7-4-3-6-16(17)18(22-23)19(24)21-10-5-11-26-13-15-8-9-15/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,21,24)
InChIKeyWQHSSQOHTCFMNO-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.60
Rot. Bonds9

About N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 51222711) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID51222711
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NCCCOCC2CC2)c2ccccc2c1=O
InChIInChI=1S/C20H27N3O3/c1-14(2)12-23-20(25)17-7-4-3-6-16(17)18(22-23)19(24)21-10-5-11-26-13-15-8-9-15/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,21,24)
InChIKeyWQHSSQOHTCFMNO-UHFFFAOYSA-N
XLogP2.60
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropyl)-4-oxo-N-(2-piperidin-3-ylethyl)phthalazine-1-carboxamide
CID 119558691
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119458817
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 139004673
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9087740
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 119624762
N-(3-amino-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
CID 119997836
N-[(2R)-2-(ethylamino)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 120653191
3-(2-methylpropyl)-4-oxo-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]phthalazine-1-carboxamide
CID 55803155
N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 112836964
N-[2-(1H-indol-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 78767432
3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
CID 52654082
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55710882

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 51222711) is N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)NCCCOCC2CC2)c2ccccc2c1=O.
What is the InChIKey of N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is WQHSSQOHTCFMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(2)12-23-20(25)17-7-4-3-6-16(17)18(22-23)19(24)21-10-5-11-26-13-15-8-9-15/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,21,24).
What are the key properties of N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 51222711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).