N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C24H29N3O3 — CID 55715250

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)C3(C)Cc4ccccc4C(=O)O3)cc2)CC1
InChIInChI=1S/C24H29N3O3/c1-3-26-12-14-27(15-13-26)17-18-8-10-20(11-9-18)25-23(29)24(2)16-19-6-4-5-7-21(19)22(28)30-24/h4-11H,3,12-17H2,1-2H3,(H,25,29)
InChIKeyVETVZLFKNSAMCX-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.93
Rot. Bonds5

About N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 55715250) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID55715250
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)C3(C)Cc4ccccc4C(=O)O3)cc2)CC1
InChIInChI=1S/C24H29N3O3/c1-3-26-12-14-27(15-13-26)17-18-8-10-20(11-9-18)25-23(29)24(2)16-19-6-4-5-7-21(19)22(28)30-24/h4-11H,3,12-17H2,1-2H3,(H,25,29)
InChIKeyVETVZLFKNSAMCX-UHFFFAOYSA-N
XLogP2.93
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
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CID 8569512
N-[4-(diethylcarbamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78710241
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 944283
3-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)-1-oxo-4H-isochromene-3-carboxamide
CID 86921779
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55396912
N-[(4-benzylmorpholin-2-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78790947
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936
6-ethyl-N-(4-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4906092
N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55477990
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 55715250) is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)C3(C)Cc4ccccc4C(=O)O3)cc2)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is VETVZLFKNSAMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-3-26-12-14-27(15-13-26)17-18-8-10-20(11-9-18)25-23(29)24(2)16-19-6-4-5-7-21(19)22(28)30-24/h4-11H,3,12-17H2,1-2H3,(H,25,29).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55715250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).