[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate

C25H33N3O4 — CID 91353467

IUPAC[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)Oc1ccc(N2CCCC3(CCN(C4CCC(O)CC4)C3=O)C2)cc1C
InChIInChI=1S/C25H33N3O4/c1-3-13-26-24(31)32-22-10-7-20(16-18(22)2)27-14-4-11-25(17-27)12-15-28(23(25)30)19-5-8-21(29)9-6-19/h1,7,10,16,19,21,29H,4-6,8-9,11-15,17H2,2H3,(H,26,31)
InChIKeyGLSAERRTFIXEOI-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.84
Rot. Bonds4

About [4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate

[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate (PubChem CID 91353467) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is [4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate.

Molecular Properties

Compound Name[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate
PubChem CID91353467
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)Oc1ccc(N2CCCC3(CCN(C4CCC(O)CC4)C3=O)C2)cc1C
InChIInChI=1S/C25H33N3O4/c1-3-13-26-24(31)32-22-10-7-20(16-18(22)2)27-14-4-11-25(17-27)12-15-28(23(25)30)19-5-8-21(29)9-6-19/h1,7,10,16,19,21,29H,4-6,8-9,11-15,17H2,2H3,(H,26,31)
InChIKeyGLSAERRTFIXEOI-UHFFFAOYSA-N
XLogP2.84
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-chloro-4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl] N-prop-2-ynylcarbamate
CID 91614511
[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-prop-2-ynylcarbamic acid
CID 87124882
[6-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl] N-ethylcarbamate
CID 91017405
[4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl]-methylcarbamic acid
CID 66722332
[2-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-6-methoxy-3-pyridinyl] N-ethylcarbamate
CID 90865215
ethyl N-[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-methylphenyl]carbamate
CID 76677787
[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-methylphenyl] N-methylcarbamate
CID 91531515
prop-2-ynyl N-[6-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]carbamate
CID 58653319
[3-ethyl-4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] carbamate
CID 142689608
9-(5-fluoro-2-methylphenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 66722375
N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]methanesulfonamide
CID 58653318
[6-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-4-methyl-3-pyridinyl]-prop-2-ynylcarbamic acid
CID 87125009

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate?
The IUPAC name of [4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate (CID 91353467) is [4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate.
What is the SMILES notation for [4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate?
The canonical SMILES for [4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate is C#CCNC(=O)Oc1ccc(N2CCCC3(CCN(C4CCC(O)CC4)C3=O)C2)cc1C.
What is the InChIKey of [4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate?
The InChIKey is GLSAERRTFIXEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-3-13-26-24(31)32-22-10-7-20(16-18(22)2)27-14-4-11-25(17-27)12-15-28(23(25)30)19-5-8-21(29)9-6-19/h1,7,10,16,19,21,29H,4-6,8-9,11-15,17H2,2H3,(H,26,31).
What are the key properties of [4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate?
[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate has a molecular weight of 439.56 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] N-prop-2-ynylcarbamate is sourced from PubChem (CID 91353467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).