N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C23H27N4O3+ — CID 3367121

IUPACN-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCC[NH+]1CCCC1CNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C23H26N4O3/c1-3-26-13-7-9-17(26)15-24-22(28)21-19-11-4-5-12-20(19)23(29)27(25-21)16-8-6-10-18(14-16)30-2/h4-6,8,10-12,14,17H,3,7,9,13,15H2,1-2H3,(H,24,28)/p+1
InChIKeyLVJCTDDQEOGPFX-UHFFFAOYSA-O
MW407.49 g/mol
LogP1.19
Rot. Bonds6

About N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide

N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 3367121) has the molecular formula C23H27N4O3+ and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID3367121
Molecular FormulaC23H27N4O3+
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC NameN-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCC[NH+]1CCCC1CNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C23H26N4O3/c1-3-26-13-7-9-17(26)15-24-22(28)21-19-11-4-5-12-20(19)23(29)27(25-21)16-8-6-10-18(14-16)30-2/h4-6,8,10-12,14,17H,3,7,9,13,15H2,1-2H3,(H,24,28)/p+1
InChIKeyLVJCTDDQEOGPFX-UHFFFAOYSA-O
XLogP1.19
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 3367121) is N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is CC[NH+]1CCCC1CNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12.
What is the InChIKey of N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is LVJCTDDQEOGPFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O3/c1-3-26-13-7-9-17(26)15-24-22(28)21-19-11-4-5-12-20(19)23(29)27(25-21)16-8-6-10-18(14-16)30-2/h4-6,8,10-12,14,17H,3,7,9,13,15H2,1-2H3,(H,24,28)/p+1.
What are the key properties of N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 3367121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).