2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide

C31H32N4O5 — CID 4054601

IUPAC2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc5c(c4)OCO5)CC3)C2=O)cc1C
InChIInChI=1S/C31H32N4O5/c1-21-8-10-24(16-22(21)2)32-28(36)18-34-19-35(25-6-4-3-5-7-25)31(30(34)38)12-14-33(15-13-31)29(37)23-9-11-26-27(17-23)40-20-39-26/h3-11,16-17H,12-15,18-20H2,1-2H3,(H,32,36)
InChIKeyXGTSPFDCOWDTPG-UHFFFAOYSA-N
MW540.62 g/mol
LogP3.95
Rot. Bonds5

About 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide

2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 4054601) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID4054601
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc5c(c4)OCO5)CC3)C2=O)cc1C
InChIInChI=1S/C31H32N4O5/c1-21-8-10-24(16-22(21)2)32-28(36)18-34-19-35(25-6-4-3-5-7-25)31(30(34)38)12-14-33(15-13-31)29(37)23-9-11-26-27(17-23)40-20-39-26/h3-11,16-17H,12-15,18-20H2,1-2H3,(H,32,36)
InChIKeyXGTSPFDCOWDTPG-UHFFFAOYSA-N
XLogP3.95
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide
CID 3372002
N-(3,4-dimethylphenyl)-2-[8-(naphthalene-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3364866
2-[8-(cyclopropanecarbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4132802
N-(3,4-dimethylphenyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
CID 3536256
2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(3,4-dimethylphenyl)acetamide
CID 4186547
3-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(4-nitrophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 42771117
2-[8-(4-acetamidophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4133972
2-[8-(4-ethylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide
CID 3531538
2-[8-(3,5-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide
CID 4302813
2-[8-(4-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide
CID 3936917
2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide
CID 5067912
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3975932

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide (CID 4054601) is 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc5c(c4)OCO5)CC3)C2=O)cc1C.
What is the InChIKey of 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is XGTSPFDCOWDTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-21-8-10-24(16-22(21)2)32-28(36)18-34-19-35(25-6-4-3-5-7-25)31(30(34)38)12-14-33(15-13-31)29(37)23-9-11-26-27(17-23)40-20-39-26/h3-11,16-17H,12-15,18-20H2,1-2H3,(H,32,36).
What are the key properties of 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide?
2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 540.62 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,3-benzodioxole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 4054601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).