[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate

C27H27N3O4 — CID 90752457

IUPAC[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate
SMILESCc1ccc(C2=CC3(CCN(OC(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ON2)cc1
InChIInChI=1S/C27H27N3O4/c1-20-7-9-21(10-8-20)25-19-27(34-29-25)15-17-30(18-16-27)33-26(31)28-22-11-13-24(14-12-22)32-23-5-3-2-4-6-23/h2-14,19,29H,15-18H2,1H3,(H,28,31)
InChIKeyQTGHNWLTJVTGSH-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.66
Rot. Bonds5

About [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate

[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate (PubChem CID 90752457) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate
PubChem CID90752457
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate
SMILESCc1ccc(C2=CC3(CCN(OC(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ON2)cc1
InChIInChI=1S/C27H27N3O4/c1-20-7-9-21(10-8-20)25-19-27(34-29-25)15-17-30(18-16-27)33-26(31)28-22-11-13-24(14-12-22)32-23-5-3-2-4-6-23/h2-14,19,29H,15-18H2,1H3,(H,28,31)
InChIKeyQTGHNWLTJVTGSH-UHFFFAOYSA-N
XLogP5.66
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate
CID 90913185
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate
CID 90792770
3-(4-tert-butylphenyl)-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91269076
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-fluorophenyl)carbamate
CID 69278785
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(4-methoxyphenyl)carbamate
CID 69279859
2-N-(4-methylphenyl)-1-N-(4-phenoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109141175
4-(4-methylphenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 113111310
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-methylsulfanylphenyl)carbamate
CID 69278817
N-(3-chlorophenyl)-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90850502
3-methyl-N-(4-phenoxyphenyl)oxetane-3-carboxamide
CID 146022356
N-[4-(4-methylphenoxy)phenyl]-2-morpholin-4-ylacetamide
CID 8903812
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate?
The IUPAC name of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate (CID 90752457) is [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate.
What is the SMILES notation for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate?
The canonical SMILES for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate is Cc1ccc(C2=CC3(CCN(OC(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ON2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate?
The InChIKey is QTGHNWLTJVTGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-20-7-9-21(10-8-20)25-19-27(34-29-25)15-17-30(18-16-27)33-26(31)28-22-11-13-24(14-12-22)32-23-5-3-2-4-6-23/h2-14,19,29H,15-18H2,1H3,(H,28,31).
What are the key properties of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate?
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate has a molecular weight of 457.53 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenoxyphenyl)carbamate is sourced from PubChem (CID 90752457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).