(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C33H35N3O6 — CID 98421005

IUPAC(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCc1ccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCc2ccc4c(c2)OCO4)N3C(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C33H35N3O6/c1-3-23-7-10-25(11-8-23)31(38)35-15-13-33(14-16-35)36(32(39)26-6-4-5-22(2)17-26)27(20-42-33)30(37)34-19-24-9-12-28-29(18-24)41-21-40-28/h4-12,17-18,27H,3,13-16,19-21H2,1-2H3,(H,34,37)/t27-/m0/s1
InChIKeyLKSFTUCBQKBJSP-MHZLTWQESA-N
MW569.66 g/mol
LogP4.08
Rot. Bonds6

About (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 98421005) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID98421005
Molecular FormulaC33H35N3O6
Molecular Weight569.66 g/mol
Exact Mass569.25
IUPAC Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCc1ccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCc2ccc4c(c2)OCO4)N3C(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C33H35N3O6/c1-3-23-7-10-25(11-8-23)31(38)35-15-13-33(14-16-35)36(32(39)26-6-4-5-22(2)17-26)27(20-42-33)30(37)34-19-24-9-12-28-29(18-24)41-21-40-28/h4-12,17-18,27H,3,13-16,19-21H2,1-2H3,(H,34,37)/t27-/m0/s1
InChIKeyLKSFTUCBQKBJSP-MHZLTWQESA-N
XLogP4.08
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide with MolForge

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Related Compounds

8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71956660
N-(1,3-benzodioxol-5-ylmethyl)-4-benzoyl-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71955557
(3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136857
8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820937
(3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136893
(3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137510
(3S)-4,8-bis(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137595
4-benzoyl-8-(4-ethylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820960
(3R)-N-benzyl-8-(3-methoxybenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138038
(3R)-8-(furan-2-carbonyl)-4-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93144534
4-(3-fluorobenzoyl)-8-(4-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821255
(3R)-4-benzoyl-8-(3-methylbenzoyl)-N-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137358

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (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) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is CCc1ccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCc2ccc4c(c2)OCO4)N3C(=O)c2cccc(C)c2)cc1.
What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is LKSFTUCBQKBJSP-MHZLTWQESA-N. The full InChI is InChI=1S/C33H35N3O6/c1-3-23-7-10-25(11-8-23)31(38)35-15-13-33(14-16-35)36(32(39)26-6-4-5-22(2)17-26)27(20-42-33)30(37)34-19-24-9-12-28-29(18-24)41-21-40-28/h4-12,17-18,27H,3,13-16,19-21H2,1-2H3,(H,34,37)/t27-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 569.66 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 98421005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).