9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C17H27ClN4O2 — CID 56908339

IUPAC9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCCCCc1nc(Cl)c(CN2CCCC3(CC2)CN(C)C(=O)O3)[nH]1
InChIInChI=1S/C17H27ClN4O2/c1-3-4-6-14-19-13(15(18)20-14)11-22-9-5-7-17(8-10-22)12-21(2)16(23)24-17/h3-12H2,1-2H3,(H,19,20)
InChIKeyQTMXEVFLHXUNQL-UHFFFAOYSA-N
MW354.88 g/mol
LogP3.21
Rot. Bonds5

About 9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 56908339) has the molecular formula C17H27ClN4O2 and a molecular weight of 354.88 g/mol. Its IUPAC name is 9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID56908339
Molecular FormulaC17H27ClN4O2
Molecular Weight354.88 g/mol
Exact Mass354.18
IUPAC Name9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCCCCc1nc(Cl)c(CN2CCCC3(CC2)CN(C)C(=O)O3)[nH]1
InChIInChI=1S/C17H27ClN4O2/c1-3-4-6-14-19-13(15(18)20-14)11-22-9-5-7-17(8-10-22)12-21(2)16(23)24-17/h3-12H2,1-2H3,(H,19,20)
InChIKeyQTMXEVFLHXUNQL-UHFFFAOYSA-N
XLogP3.21
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56899423
3-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one
CID 56701527
(5S)-3-methyl-9-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95717355
3-methyl-9-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 74239736
(5R)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95868973
(5S)-3-methyl-9-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95728806
1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-phenylpiperazine
CID 10404561
(5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95872539
(5R)-9-(1-benzofuran-5-ylmethyl)-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95719928
(2R)-4-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-(trifluoromethyl)morpholine
CID 95502324
4-[1-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-4-yl]ethyl]morpholine
CID 70752341
(5S)-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95727661

Frequently Asked Questions

What is the IUPAC name of 9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 56908339) is 9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is CCCCc1nc(Cl)c(CN2CCCC3(CC2)CN(C)C(=O)O3)[nH]1.
What is the InChIKey of 9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is QTMXEVFLHXUNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O2/c1-3-4-6-14-19-13(15(18)20-14)11-22-9-5-7-17(8-10-22)12-21(2)16(23)24-17/h3-12H2,1-2H3,(H,19,20).
What are the key properties of 9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 354.88 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 56908339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).