N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide

C22H23ClN4O2 — CID 55658973

IUPACN-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NCC(c2cccc(Cl)c2)N2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C22H23ClN4O2/c1-26-22(29)18-10-3-2-9-17(18)20(25-26)21(28)24-14-19(27-11-4-5-12-27)15-7-6-8-16(23)13-15/h2-3,6-10,13,19H,4-5,11-12,14H2,1H3,(H,24,28)
InChIKeyKISPQXKOSUDJPC-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.15
Rot. Bonds5

About N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 55658973) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID55658973
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC NameN-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)NCC(c2cccc(Cl)c2)N2CCCC2)c2ccccc2c1=O
InChIInChI=1S/C22H23ClN4O2/c1-26-22(29)18-10-3-2-9-17(18)20(25-26)21(28)24-14-19(27-11-4-5-12-27)15-7-6-8-16(23)13-15/h2-3,6-10,13,19H,4-5,11-12,14H2,1H3,(H,24,28)
InChIKeyKISPQXKOSUDJPC-UHFFFAOYSA-N
XLogP3.15
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7944572
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4807578
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-1H-indole-3-carboxamide
CID 60553433
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]quinoline-4-carboxamide
CID 112821597
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2,6-dimethoxybenzamide
CID 112506810
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 110623981
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-fluoropyridine-2-carboxamide
CID 167930365
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylpyridine-2-carboxamide
CID 167843424
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzamide
CID 112506811
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-methoxybenzamide
CID 112506809
(2R)-2-amino-N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 119849472

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 55658973) is N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)NCC(c2cccc(Cl)c2)N2CCCC2)c2ccccc2c1=O.
What is the InChIKey of N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is KISPQXKOSUDJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-26-22(29)18-10-3-2-9-17(18)20(25-26)21(28)24-14-19(27-11-4-5-12-27)15-7-6-8-16(23)13-15/h2-3,6-10,13,19H,4-5,11-12,14H2,1H3,(H,24,28).
What are the key properties of N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 410.91 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55658973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).