(4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C22H26N2O4 — CID 97192045

IUPAC(4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1ccc(-c2cccc(CN3CCC4(CC3)[C@@H](C(=O)O)CC(=O)N4C)c2)o1
InChIInChI=1S/C22H26N2O4/c1-15-6-7-19(28-15)17-5-3-4-16(12-17)14-24-10-8-22(9-11-24)18(21(26)27)13-20(25)23(22)2/h3-7,12,18H,8-11,13-14H2,1-2H3,(H,26,27)/t18-/m1/s1
InChIKeyIRLZPQPCRUWIBH-GOSISDBHSA-N
MW382.46 g/mol
LogP3.15
Rot. Bonds4

About (4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 97192045) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID97192045
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1ccc(-c2cccc(CN3CCC4(CC3)[C@@H](C(=O)O)CC(=O)N4C)c2)o1
InChIInChI=1S/C22H26N2O4/c1-15-6-7-19(28-15)17-5-3-4-16(12-17)14-24-10-8-22(9-11-24)18(21(26)27)13-20(25)23(22)2/h3-7,12,18H,8-11,13-14H2,1-2H3,(H,26,27)/t18-/m1/s1
InChIKeyIRLZPQPCRUWIBH-GOSISDBHSA-N
XLogP3.15
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.15
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
(4R)-8-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97197077
8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 74232415
1-[[3-(5-methylfuran-2-yl)phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
CID 131897295
(4R)-8-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97202354
8-[(4-acetylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72916923
8-(1-benzylpiperidin-4-yl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72886032
(4S)-8-[(3-carboxy-4-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97190433
(4R)-1-methyl-8-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97204698
(4R)-8-[(2,3-difluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97192922
(4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97195252
(4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97198034

Frequently Asked Questions

What is the IUPAC name of (4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 97192045) is (4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is Cc1ccc(-c2cccc(CN3CCC4(CC3)[C@@H](C(=O)O)CC(=O)N4C)c2)o1.
What is the InChIKey of (4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is IRLZPQPCRUWIBH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15-6-7-19(28-15)17-5-3-4-16(12-17)14-24-10-8-22(9-11-24)18(21(26)27)13-20(25)23(22)2/h3-7,12,18H,8-11,13-14H2,1-2H3,(H,26,27)/t18-/m1/s1.
What are the key properties of (4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
(4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 97192045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).