3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C29H36N2O4 — CID 134810779

IUPAC3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCOC1CCC(C(=O)N2CCC3(CC2)OC(=O)N(Cc2ccccc2)C3(C)c2ccccc2)CC1
InChIInChI=1S/C29H36N2O4/c1-28(24-11-7-4-8-12-24)29(35-27(33)31(28)21-22-9-5-3-6-10-22)17-19-30(20-18-29)26(32)23-13-15-25(34-2)16-14-23/h3-12,23,25H,13-21H2,1-2H3
InChIKeyYJGFBHLEUAHUNP-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.12
Rot. Bonds5

About 3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 134810779) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID134810779
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCOC1CCC(C(=O)N2CCC3(CC2)OC(=O)N(Cc2ccccc2)C3(C)c2ccccc2)CC1
InChIInChI=1S/C29H36N2O4/c1-28(24-11-7-4-8-12-24)29(35-27(33)31(28)21-22-9-5-3-6-10-22)17-19-30(20-18-29)26(32)23-13-15-25(34-2)16-14-23/h3-12,23,25H,13-21H2,1-2H3
InChIKeyYJGFBHLEUAHUNP-UHFFFAOYSA-N
XLogP5.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 134810779) is 3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is COC1CCC(C(=O)N2CCC3(CC2)OC(=O)N(Cc2ccccc2)C3(C)c2ccccc2)CC1.
What is the InChIKey of 3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is YJGFBHLEUAHUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-28(24-11-7-4-8-12-24)29(35-27(33)31(28)21-22-9-5-3-6-10-22)17-19-30(20-18-29)26(32)23-13-15-25(34-2)16-14-23/h3-12,23,25H,13-21H2,1-2H3.
What are the key properties of 3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 476.62 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(4-methoxycyclohexanecarbonyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 134810779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).