9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C21H30N4O3 — CID 163317293

IUPAC9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cccc(N2CCN(CC(=O)N3CCC4(CC3)CNC(=O)CO4)CC2)c1
InChIInChI=1S/C21H30N4O3/c1-17-3-2-4-18(13-17)24-11-9-23(10-12-24)14-20(27)25-7-5-21(6-8-25)16-22-19(26)15-28-21/h2-4,13H,5-12,14-16H2,1H3,(H,22,26)
InChIKeyICDQWQHSMVHKJR-UHFFFAOYSA-N
MW386.50 g/mol
LogP0.62
Rot. Bonds3

About 9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 163317293) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID163317293
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cccc(N2CCN(CC(=O)N3CCC4(CC3)CNC(=O)CO4)CC2)c1
InChIInChI=1S/C21H30N4O3/c1-17-3-2-4-18(13-17)24-11-9-23(10-12-24)14-20(27)25-7-5-21(6-8-25)16-22-19(26)15-28-21/h2-4,13H,5-12,14-16H2,1H3,(H,22,26)
InChIKeyICDQWQHSMVHKJR-UHFFFAOYSA-N
XLogP0.62
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162631980
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 57442462
N-cyclopropyl-2-[4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30649285
9-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162629408
1-[2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 138380490
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757
2-imidazol-1-yl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110854224
3-[4-(3-methylphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 119402779
(3aR,7aR)-2-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811843
1-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 24568541
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 109004012

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 163317293) is 9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cc1cccc(N2CCN(CC(=O)N3CCC4(CC3)CNC(=O)CO4)CC2)c1.
What is the InChIKey of 9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ICDQWQHSMVHKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-17-3-2-4-18(13-17)24-11-9-23(10-12-24)14-20(27)25-7-5-21(6-8-25)16-22-19(26)15-28-21/h2-4,13H,5-12,14-16H2,1H3,(H,22,26).
What are the key properties of 9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 386.50 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 163317293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).