3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione

C25H29N3O3 — CID 12857771

IUPAC3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione
SMILESO=C1OC2(CCCC2)C(=O)N1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H29N3O3/c29-23-25(13-7-8-14-25)31-24(30)28(23)19-26-15-17-27(18-16-26)22(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,22H,7-8,13-19H2
InChIKeyYHPGQPZAICTCIP-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.64
Rot. Bonds5

About 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione

3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione (PubChem CID 12857771) has the molecular formula C25H29N3O3 and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione
PubChem CID12857771
Molecular FormulaC25H29N3O3
Molecular Weight419.52 g/mol
Exact Mass419.22
IUPAC Name3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione
SMILESO=C1OC2(CCCC2)C(=O)N1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H29N3O3/c29-23-25(13-7-8-14-25)31-24(30)28(23)19-26-15-17-27(18-16-26)22(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,22H,7-8,13-19H2
InChIKeyYHPGQPZAICTCIP-UHFFFAOYSA-N
XLogP3.64
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione with MolForge

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Related Compounds

1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
CID 2001450
(5S)-3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 9193268
(2R,4R)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-4-(chloromethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 51629115
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 14295610
3-[(4-benzhydrylpiperazin-1-yl)methyl]-5-heptyl-5-phenylimidazolidine-2,4-dione
CID 11330140
1-benzhydryl-4-ethylpiperazine;ethane
CID 156743025
2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
CID 100817067
1-benzhydryl-4-[[(2R)-oxiran-2-yl]methyl]piperazine
CID 34180767
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
CID 71411854
1-benzhydryl-4-but-2-ynylpiperazine
CID 20795218
3-(4-benzhydryl-1,4-diazepan-1-yl)propan-1-amine
CID 13488377

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione (CID 12857771) is 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione is O=C1OC2(CCCC2)C(=O)N1CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione?
The InChIKey is YHPGQPZAICTCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-23-25(13-7-8-14-25)31-24(30)28(23)19-26-15-17-27(18-16-26)22(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,22H,7-8,13-19H2.
What are the key properties of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione?
3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione has a molecular weight of 419.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-1-oxa-3-azaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 12857771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).