benzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C29H29N3O4 — CID 58046700

IUPACbenzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(=O)c1ccccc1N1CN(c2ccccc2)C2(CCN(C(=O)OCc3ccccc3)CC2)C1=O
InChIInChI=1S/C29H29N3O4/c1-22(33)25-14-8-9-15-26(25)31-21-32(24-12-6-3-7-13-24)29(27(31)34)16-18-30(19-17-29)28(35)36-20-23-10-4-2-5-11-23/h2-15H,16-21H2,1H3
InChIKeyMZIMVQHNBLTCEX-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.87
Rot. Bonds5

About benzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

benzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 58046700) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is benzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID58046700
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Namebenzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(=O)c1ccccc1N1CN(c2ccccc2)C2(CCN(C(=O)OCc3ccccc3)CC2)C1=O
InChIInChI=1S/C29H29N3O4/c1-22(33)25-14-8-9-15-26(25)31-21-32(24-12-6-3-7-13-24)29(27(31)34)16-18-30(19-17-29)28(35)36-20-23-10-4-2-5-11-23/h2-15H,16-21H2,1H3
InChIKeyMZIMVQHNBLTCEX-UHFFFAOYSA-N
XLogP4.87
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid
CID 88547465
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[[[(1R,2S)-2-(2-acetylphenyl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 142749612
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl (3R)-1-acetyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-carboxylate
CID 102192243
benzyl aziridine-1-carboxylate;silane
CID 158496499
tert-butyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 134540365
benzyl 4-morpholin-4-yl-4-phenylpiperidine-1-carboxylate
CID 110637877
2-[4-oxo-1-phenyl-8-(2-phenylmethoxyacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 3949691
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 18441745

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of benzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 58046700) is benzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for benzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for benzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CC(=O)c1ccccc1N1CN(c2ccccc2)C2(CCN(C(=O)OCc3ccccc3)CC2)C1=O.
What is the InChIKey of benzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is MZIMVQHNBLTCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-22(33)25-14-8-9-15-26(25)31-21-32(24-12-6-3-7-13-24)29(27(31)34)16-18-30(19-17-29)28(35)36-20-23-10-4-2-5-11-23/h2-15H,16-21H2,1H3.
What are the key properties of benzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
benzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58046700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).