3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C20H34N4O2 — CID 95895432

IUPAC3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1nccn1CC[C@H](C)N1CCC2(CC1)CN(CCC(C)C)C(=O)O2
InChIInChI=1S/C20H34N4O2/c1-16(2)5-10-24-15-20(26-19(24)25)7-12-22(13-8-20)17(3)6-11-23-14-9-21-18(23)4/h9,14,16-17H,5-8,10-13,15H2,1-4H3/t17-/m0/s1
InChIKeyMUASPFQMXZVGHC-KRWDZBQOSA-N
MW362.52 g/mol
LogP3.30
Rot. Bonds7

About 3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 95895432) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID95895432
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1nccn1CC[C@H](C)N1CCC2(CC1)CN(CCC(C)C)C(=O)O2
InChIInChI=1S/C20H34N4O2/c1-16(2)5-10-24-15-20(26-19(24)25)7-12-22(13-8-20)17(3)6-11-23-14-9-21-18(23)4/h9,14,16-17H,5-8,10-13,15H2,1-4H3/t17-/m0/s1
InChIKeyMUASPFQMXZVGHC-KRWDZBQOSA-N
XLogP3.30
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 95895432) is 3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1nccn1CC[C@H](C)N1CCC2(CC1)CN(CCC(C)C)C(=O)O2.
What is the InChIKey of 3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is MUASPFQMXZVGHC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-16(2)5-10-24-15-20(26-19(24)25)7-12-22(13-8-20)17(3)6-11-23-14-9-21-18(23)4/h9,14,16-17H,5-8,10-13,15H2,1-4H3/t17-/m0/s1.
What are the key properties of 3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 362.52 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-8-[(2S)-4-(2-methylimidazol-1-yl)butan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 95895432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).