N-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

C24H28ClN3O2 — CID 90831348

IUPACN-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCC3(C=C(c4cccc(Cl)c4)NO3)CC2)cc1
InChIInChI=1S/C24H28ClN3O2/c1-23(2,3)18-7-9-20(10-8-18)26-22(29)28-13-11-24(12-14-28)16-21(27-30-24)17-5-4-6-19(25)15-17/h4-10,15-16,27H,11-14H2,1-3H3,(H,26,29)
InChIKeyPKDNXXURABOXJZ-UHFFFAOYSA-N
MW425.96 g/mol
LogP5.58
Rot. Bonds2

About N-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

N-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 90831348) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID90831348
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC NameN-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCC3(C=C(c4cccc(Cl)c4)NO3)CC2)cc1
InChIInChI=1S/C24H28ClN3O2/c1-23(2,3)18-7-9-20(10-8-18)26-22(29)28-13-11-24(12-14-28)16-21(27-30-24)17-5-4-6-19(25)15-17/h4-10,15-16,27H,11-14H2,1-3H3,(H,26,29)
InChIKeyPKDNXXURABOXJZ-UHFFFAOYSA-N
XLogP5.58
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 90831348) is N-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCC3(C=C(c4cccc(Cl)c4)NO3)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is PKDNXXURABOXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c1-23(2,3)18-7-9-20(10-8-18)26-22(29)28-13-11-24(12-14-28)16-21(27-30-24)17-5-4-6-19(25)15-17/h4-10,15-16,27H,11-14H2,1-3H3,(H,26,29).
What are the key properties of N-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
N-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 425.96 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 90831348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).