3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid

C30H32N2O4 — CID 129457650

IUPAC3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid
SMILESCOc1cccc([C@@H]2CN(Cc3ccccc3)C(=O)C23CCN(Cc2cccc(C(=O)O)c2)CC3)c1
InChIInChI=1S/C30H32N2O4/c1-36-26-12-6-10-24(18-26)27-21-32(20-22-7-3-2-4-8-22)29(35)30(27)13-15-31(16-14-30)19-23-9-5-11-25(17-23)28(33)34/h2-12,17-18,27H,13-16,19-21H2,1H3,(H,33,34)/t27-/m0/s1
InChIKeyQHVWLAVAENKWBA-MHZLTWQESA-N
MW484.60 g/mol
LogP4.80
Rot. Bonds7

About 3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid

3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid (PubChem CID 129457650) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid
PubChem CID129457650
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid
SMILESCOc1cccc([C@@H]2CN(Cc3ccccc3)C(=O)C23CCN(Cc2cccc(C(=O)O)c2)CC3)c1
InChIInChI=1S/C30H32N2O4/c1-36-26-12-6-10-24(18-26)27-21-32(20-22-7-3-2-4-8-22)29(35)30(27)13-15-31(16-14-30)19-23-9-5-11-25(17-23)28(33)34/h2-12,17-18,27H,13-16,19-21H2,1H3,(H,33,34)/t27-/m0/s1
InChIKeyQHVWLAVAENKWBA-MHZLTWQESA-N
XLogP4.80
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(3-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72885490
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol
CID 161060195
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
1-benzyl-3-(3-methoxyphenyl)azepan-2-one
CID 20565337
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
CID 92600284
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
(4R)-1-[(3-methoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 93017912
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid (CID 129457650) is 3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid is COc1cccc([C@@H]2CN(Cc3ccccc3)C(=O)C23CCN(Cc2cccc(C(=O)O)c2)CC3)c1.
What is the InChIKey of 3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid?
The InChIKey is QHVWLAVAENKWBA-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32N2O4/c1-36-26-12-6-10-24(18-26)27-21-32(20-22-7-3-2-4-8-22)29(35)30(27)13-15-31(16-14-30)19-23-9-5-11-25(17-23)28(33)34/h2-12,17-18,27H,13-16,19-21H2,1H3,(H,33,34)/t27-/m0/s1.
What are the key properties of 3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid?
3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid has a molecular weight of 484.60 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid is sourced from PubChem (CID 129457650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).