N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide

C25H27N5O3 — CID 135932294

IUPACN-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)N(CC)Cc2nc3ccccc3c(=O)[nH]2)c2ccccc2c1=O
InChIInChI=1S/C25H27N5O3/c1-3-5-10-15-30-24(32)18-12-7-6-11-17(18)22(28-30)25(33)29(4-2)16-21-26-20-14-9-8-13-19(20)23(31)27-21/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,26,27,31)
InChIKeyLPMYLGIYZVTMAE-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.49
Rot. Bonds8

About N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide

N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide (PubChem CID 135932294) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide
PubChem CID135932294
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC NameN-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)N(CC)Cc2nc3ccccc3c(=O)[nH]2)c2ccccc2c1=O
InChIInChI=1S/C25H27N5O3/c1-3-5-10-15-30-24(32)18-12-7-6-11-17(18)22(28-30)25(33)29(4-2)16-21-26-20-14-9-8-13-19(20)23(31)27-21/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,26,27,31)
InChIKeyLPMYLGIYZVTMAE-UHFFFAOYSA-N
XLogP3.49
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 135990204
N-ethyl-N-(2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55689000
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 135831444
N-ethyl-1,3,5-trimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrazole-4-carboxamide
CID 137282497
N-butyl-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 78796231
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1H-indole-2-carboxamide
CID 135821179
2-chloro-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide;hydrochloride
CID 146086015
N,4-diethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiadiazole-5-carboxamide
CID 137289762
5-bromo-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-2-carboxamide
CID 135893606
N-ethyl-3-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 137281094
N,5-diethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-2-carboxamide
CID 135896382
2-cyclopropyl-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]quinoline-4-carboxamide
CID 137317997

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide (CID 135932294) is N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)N(CC)Cc2nc3ccccc3c(=O)[nH]2)c2ccccc2c1=O.
What is the InChIKey of N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide?
The InChIKey is LPMYLGIYZVTMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-3-5-10-15-30-24(32)18-12-7-6-11-17(18)22(28-30)25(33)29(4-2)16-21-26-20-14-9-8-13-19(20)23(31)27-21/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,26,27,31).
What are the key properties of N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide?
N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 135932294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).