N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C23H25N5O3 — CID 9176977

IUPACN-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2n[nH]c(=O)c3ccccc23)cc1CN1CCCC1
InChIInChI=1S/C23H25N5O3/c1-15(16-9-10-20(31-2)17(13-16)14-28-11-5-6-12-28)24-27-23(30)21-18-7-3-4-8-19(18)22(29)26-25-21/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,26,29)(H,27,30)/b24-15-
InChIKeyCMPHTADZAVFGNZ-IWIPYMOSSA-N
MW419.49 g/mol
LogP2.68
Rot. Bonds6

About N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 9176977) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID9176977
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC NameN-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2n[nH]c(=O)c3ccccc23)cc1CN1CCCC1
InChIInChI=1S/C23H25N5O3/c1-15(16-9-10-20(31-2)17(13-16)14-28-11-5-6-12-28)24-27-23(30)21-18-7-3-4-8-19(18)22(29)26-25-21/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,26,29)(H,27,30)/b24-15-
InChIKeyCMPHTADZAVFGNZ-IWIPYMOSSA-N
XLogP2.68
TPSA99.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(Z)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]carbamate
CID 9075342
N-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 166179270
N-cyclopropyl-N'-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]oxamide
CID 9352623
(3S)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237657
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912920
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029761
2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9466416
1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea
CID 9176269
3-chloro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9076601
N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176920
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide
CID 9217433
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912847

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 9176977) is N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is COc1ccc(/C(C)=N\NC(=O)c2n[nH]c(=O)c3ccccc23)cc1CN1CCCC1.
What is the InChIKey of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is CMPHTADZAVFGNZ-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-15(16-9-10-20(31-2)17(13-16)14-28-11-5-6-12-28)24-27-23(30)21-18-7-3-4-8-19(18)22(29)26-25-21/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,26,29)(H,27,30)/b24-15-.
What are the key properties of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9176977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).