8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C24H27N3O3 — CID 6269102

IUPAC8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-25-18-27(20-9-4-3-5-10-20)24(23(25)29)14-16-26(17-15-24)22(28)13-12-19-8-6-7-11-21(19)30-2/h3-13H,14-18H2,1-2H3/b13-12+
InChIKeyPVROZNLUPRWLFT-OUKQBFOZSA-N
MW405.50 g/mol
LogP3.01
Rot. Bonds4

About 8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 6269102) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID6269102
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-25-18-27(20-9-4-3-5-10-20)24(23(25)29)14-16-26(17-15-24)22(28)13-12-19-8-6-7-11-21(19)30-2/h3-13H,14-18H2,1-2H3/b13-12+
InChIKeyPVROZNLUPRWLFT-OUKQBFOZSA-N
XLogP3.01
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 134005407
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
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CID 77111354
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
8-ethyl-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 20616820
N,N-diethyl-2-[4-oxo-1-phenyl-8-[(E)-3-phenylprop-2-enoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 6020296
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
(E)-1-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 110184552
2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 3888469
1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126771752
8-(2,6-dimethoxybenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4186511

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 6269102) is 8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1ccccc1/C=C/C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccccc1.
What is the InChIKey of 8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is PVROZNLUPRWLFT-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-25-18-27(20-9-4-3-5-10-20)24(23(25)29)14-16-26(17-15-24)22(28)13-12-19-8-6-7-11-21(19)30-2/h3-13H,14-18H2,1-2H3/b13-12+.
What are the key properties of 8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 405.50 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 6269102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).