7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one

C25H24N4O2 — CID 7709395

IUPAC7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one
SMILESO=C(c1cccc2c1C(=O)N(Cc1ccncc1)C2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H24N4O2/c30-24(28-15-13-27(14-16-28)21-6-2-1-3-7-21)22-8-4-5-20-18-29(25(31)23(20)22)17-19-9-11-26-12-10-19/h1-12H,13-18H2
InChIKeyHCVNDEQDZFZXPT-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.20
Rot. Bonds4

About 7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one

7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one (PubChem CID 7709395) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one
PubChem CID7709395
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one
SMILESO=C(c1cccc2c1C(=O)N(Cc1ccncc1)C2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H24N4O2/c30-24(28-15-13-27(14-16-28)21-6-2-1-3-7-21)22-8-4-5-20-18-29(25(31)23(20)22)17-19-9-11-26-12-10-19/h1-12H,13-18H2
InChIKeyHCVNDEQDZFZXPT-UHFFFAOYSA-N
XLogP3.20
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one
CID 20855901
3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylate
CID 6966410
2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one
CID 155512771
7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one
CID 5309062
naphthalen-1-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565762
N-[(4-fluorophenyl)methyl]-3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxamide
CID 7693237
3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate
CID 7061762
(4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 97196301
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone
CID 91781163
2-[2-(4-phenylpiperazine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517823
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 8934171

Frequently Asked Questions

What is the IUPAC name of 7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one (CID 7709395) is 7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one is O=C(c1cccc2c1C(=O)N(Cc1ccncc1)C2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one?
The InChIKey is HCVNDEQDZFZXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c30-24(28-15-13-27(14-16-28)21-6-2-1-3-7-21)22-8-4-5-20-18-29(25(31)23(20)22)17-19-9-11-26-12-10-19/h1-12H,13-18H2.
What are the key properties of 7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one?
7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one has a molecular weight of 412.49 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 7709395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).