2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

C26H32N2O3 — CID 126423708

IUPAC2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1oc2c(c1C(=O)N1CC[C@]3(CCCN(CCc4ccccc4)C3)C1)C(=O)CCC2
InChIInChI=1S/C26H32N2O3/c1-19-23(24-21(29)9-5-10-22(24)31-19)25(30)28-16-13-26(18-28)12-6-14-27(17-26)15-11-20-7-3-2-4-8-20/h2-4,7-8H,5-6,9-18H2,1H3/t26-/m0/s1
InChIKeyBDIBNPNRMUGWMJ-SANMLTNESA-N
MW420.55 g/mol
LogP4.28
Rot. Bonds4

About 2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 126423708) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID126423708
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1oc2c(c1C(=O)N1CC[C@]3(CCCN(CCc4ccccc4)C3)C1)C(=O)CCC2
InChIInChI=1S/C26H32N2O3/c1-19-23(24-21(29)9-5-10-22(24)31-19)25(30)28-16-13-26(18-28)12-6-14-27(17-26)15-11-20-7-3-2-4-8-20/h2-4,7-8H,5-6,9-18H2,1H3/t26-/m0/s1
InChIKeyBDIBNPNRMUGWMJ-SANMLTNESA-N
XLogP4.28
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methylpyrazin-2-yl)-[9-(2-phenylethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 45199217
[9-(2-phenylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-pyridin-3-ylmethanone
CID 45195230
(2-methoxypyrimidin-5-yl)-[9-(2-phenylethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 45195685
(E)-1-[(5R)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 25278228
(5-methyl-1H-pyrazol-4-yl)-[(5S)-9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 42290294
3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 97152058
(6R)-8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97127084
2-hydroxy-2-methyl-1-[9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 45226995
1-[9-(2-phenylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one
CID 45196357
(3S,4S)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 70771392
2-methyl-3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
CID 135118208
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5R)-9-(3-phenylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 42508168

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 126423708) is 2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is Cc1oc2c(c1C(=O)N1CC[C@]3(CCCN(CCc4ccccc4)C3)C1)C(=O)CCC2.
What is the InChIKey of 2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is BDIBNPNRMUGWMJ-SANMLTNESA-N. The full InChI is InChI=1S/C26H32N2O3/c1-19-23(24-21(29)9-5-10-22(24)31-19)25(30)28-16-13-26(18-28)12-6-14-27(17-26)15-11-20-7-3-2-4-8-20/h2-4,7-8H,5-6,9-18H2,1H3/t26-/m0/s1.
What are the key properties of 2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 420.55 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5S)-9-(2-phenylethyl)-2,9-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 126423708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).