(3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C27H33N3O7 — CID 93136999

IUPAC(3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(OC)cc3)CC2)N1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H33N3O7/c1-34-17-14-28-24(31)23-18-37-27(30(23)26(33)20-6-10-22(36-3)11-7-20)12-15-29(16-13-27)25(32)19-4-8-21(35-2)9-5-19/h4-11,23H,12-18H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyQKARMQMNFSPJLX-QHCPKHFHSA-N
MW511.58 g/mol
LogP1.94
Rot. Bonds8

About (3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93136999) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is (3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID93136999
Molecular FormulaC27H33N3O7
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Name(3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(OC)cc3)CC2)N1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H33N3O7/c1-34-17-14-28-24(31)23-18-37-27(30(23)26(33)20-6-10-22(36-3)11-7-20)12-15-29(16-13-27)25(32)19-4-8-21(35-2)9-5-19/h4-11,23H,12-18H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyQKARMQMNFSPJLX-QHCPKHFHSA-N
XLogP1.94
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-8-(4-chlorobenzoyl)-4-(3-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138693
8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821075
(3R)-4-benzoyl-N-benzyl-8-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 97478123
8-(2-chlorobenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821061
(3R)-8-(furan-2-carbonyl)-4-(4-methoxybenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 97478105
4-(4-ethylbenzoyl)-N-(2-methoxyethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71956686
(3S)-4-benzoyl-8-(2,4-difluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137389
(3R)-N-(furan-2-ylmethyl)-8-(4-methoxybenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137976
(3R)-8-(4-fluorobenzoyl)-N-(furan-2-ylmethyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93144522
(3S)-8-(4-methoxybenzoyl)-4-(4-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137987
(3R)-4-benzoyl-8-(4-methoxybenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 97478139
(3R)-4-benzoyl-N-[(2R)-butan-2-yl]-8-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 97478128

Frequently Asked Questions

What is the IUPAC name of (3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93136999) is (3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is COCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(OC)cc3)CC2)N1C(=O)c1ccc(OC)cc1.
What is the InChIKey of (3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is QKARMQMNFSPJLX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-34-17-14-28-24(31)23-18-37-27(30(23)26(33)20-6-10-22(36-3)11-7-20)12-15-29(16-13-27)25(32)19-4-8-21(35-2)9-5-19/h4-11,23H,12-18H2,1-3H3,(H,28,31)/t23-/m0/s1.
What are the key properties of (3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
(3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93136999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).