3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

C25H22N2O4 — CID 43055458

IUPAC3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OC(C(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)Cc2ccccc21
InChIInChI=1S/C25H22N2O4/c28-23(21-11-5-8-17-6-1-3-9-19(17)21)26-12-14-27(15-13-26)24(29)22-16-18-7-2-4-10-20(18)25(30)31-22/h1-11,22H,12-16H2
InChIKeyJRBWRIAJKLVOHA-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.91
Rot. Bonds2

About 3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (PubChem CID 43055458) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
PubChem CID43055458
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OC(C(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)Cc2ccccc21
InChIInChI=1S/C25H22N2O4/c28-23(21-11-5-8-17-6-1-3-9-19(17)21)26-12-14-27(15-13-26)24(29)22-16-18-7-2-4-10-20(18)25(30)31-22/h1-11,22H,12-16H2
InChIKeyJRBWRIAJKLVOHA-UHFFFAOYSA-N
XLogP2.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide
CID 51980812
(3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 35858470
(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 26539460
N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide
CID 37443076
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
azepan-1-yl-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 27659108
morpholin-4-yl-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 17400895
N-ethyl-N-naphthalen-1-yl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 55614745
3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43019866
3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one
CID 42934976
2-chloro-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108569251
3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43057436

Frequently Asked Questions

What is the IUPAC name of 3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (CID 43055458) is 3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is O=C1OC(C(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)Cc2ccccc21.
What is the InChIKey of 3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The InChIKey is JRBWRIAJKLVOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-23(21-11-5-8-17-6-1-3-9-19(17)21)26-12-14-27(15-13-26)24(29)22-16-18-7-2-4-10-20(18)25(30)31-22/h1-11,22H,12-16H2.
What are the key properties of 3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one has a molecular weight of 414.46 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 43055458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).