N-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C27H31N3O6 — CID 71955557

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCC(C)C(=O)N1CCC2(CC1)OCC(C(=O)NCc1ccc3c(c1)OCO3)N2C(=O)c1ccccc1
InChIInChI=1S/C27H31N3O6/c1-18(2)25(32)29-12-10-27(11-13-29)30(26(33)20-6-4-3-5-7-20)21(16-36-27)24(31)28-15-19-8-9-22-23(14-19)35-17-34-22/h3-9,14,18,21H,10-13,15-17H2,1-2H3,(H,28,31)
InChIKeyBQDWDPZROSTRMR-UHFFFAOYSA-N
MW493.56 g/mol
LogP2.55
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 71955557) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID71955557
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCC(C)C(=O)N1CCC2(CC1)OCC(C(=O)NCc1ccc3c(c1)OCO3)N2C(=O)c1ccccc1
InChIInChI=1S/C27H31N3O6/c1-18(2)25(32)29-12-10-27(11-13-29)30(26(33)20-6-4-3-5-7-20)21(16-36-27)24(31)28-15-19-8-9-22-23(14-19)35-17-34-22/h3-9,14,18,21H,10-13,15-17H2,1-2H3,(H,28,31)
InChIKeyBQDWDPZROSTRMR-UHFFFAOYSA-N
XLogP2.55
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 98421005
8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820937
4-benzoyl-8-(2-methylpropanoyl)-N-prop-2-enyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42882224
(3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136893
4-(furan-2-carbonyl)-N-(furan-2-ylmethyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821086
(3R)-N-benzyl-8-(3-methoxybenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138038
N-benzyl-8-(2,2-dimethylpropanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71955293
(3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 98421037
4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820917
(3R)-N-benzyl-4-(4-methylbenzoyl)-8-(2-thiophen-2-ylacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138070
1-[4-benzoyl-3-(2-methylpiperidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 46110693
N-benzyl-8-(cyclobutanecarbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820775

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 71955557) is N-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is CC(C)C(=O)N1CCC2(CC1)OCC(C(=O)NCc1ccc3c(c1)OCO3)N2C(=O)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is BQDWDPZROSTRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-18(2)25(32)29-12-10-27(11-13-29)30(26(33)20-6-4-3-5-7-20)21(16-36-27)24(31)28-15-19-8-9-22-23(14-19)35-17-34-22/h3-9,14,18,21H,10-13,15-17H2,1-2H3,(H,28,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 71955557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).