(3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

C23H34N2O5 — CID 97478096

IUPAC(3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESCOc1cccc(OC)c1C(=O)N1[C@H](C(=O)NCC(C)C)CO[C@@]12CCC[C@@H](C)C2
InChIInChI=1S/C23H34N2O5/c1-15(2)13-24-21(26)17-14-30-23(11-7-8-16(3)12-23)25(17)22(27)20-18(28-4)9-6-10-19(20)29-5/h6,9-10,15-17H,7-8,11-14H2,1-5H3,(H,24,26)/t16-,17+,23-/m1/s1
InChIKeyWRKXMLXHHWDTHG-SAHWJRBASA-N
MW418.53 g/mol
LogP3.22
Rot. Bonds6

About (3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

(3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 97478096) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is (3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
PubChem CID97478096
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name(3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESCOc1cccc(OC)c1C(=O)N1[C@H](C(=O)NCC(C)C)CO[C@@]12CCC[C@@H](C)C2
InChIInChI=1S/C23H34N2O5/c1-15(2)13-24-21(26)17-14-30-23(11-7-8-16(3)12-23)25(17)22(27)20-18(28-4)9-6-10-19(20)29-5/h6,9-10,15-17H,7-8,11-14H2,1-5H3,(H,24,26)/t16-,17+,23-/m1/s1
InChIKeyWRKXMLXHHWDTHG-SAHWJRBASA-N
XLogP3.22
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 98405136
N-(2-methylpropyl)-4-(2-thiophen-2-ylacetyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71956551
(3R,5R,7R)-4-(2-fluorobenzoyl)-7-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 129423276
4-(2,6-dimethoxybenzoyl)-N,N-dipropyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 46110798
7-methyl-4-(2-phenylacetyl)-N-(pyridin-3-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 42820736
(3S,5S,7R)-4-(cyclopentanecarbonyl)-7-methyl-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 99768198
4-(2-methoxybenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71955285
(3S)-8-(3,3-dimethylbutanoyl)-4-(4-methoxybenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137031
4-(2-methoxybenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 42820110
1-[(3S,5R,7R)-7-methyl-3-(morpholine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone
CID 97478092
(3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138602
(3R)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136877

Frequently Asked Questions

What is the IUPAC name of (3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (CID 97478096) is (3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is COc1cccc(OC)c1C(=O)N1[C@H](C(=O)NCC(C)C)CO[C@@]12CCC[C@@H](C)C2.
What is the InChIKey of (3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is WRKXMLXHHWDTHG-SAHWJRBASA-N. The full InChI is InChI=1S/C23H34N2O5/c1-15(2)13-24-21(26)17-14-30-23(11-7-8-16(3)12-23)25(17)22(27)20-18(28-4)9-6-10-19(20)29-5/h6,9-10,15-17H,7-8,11-14H2,1-5H3,(H,24,26)/t16-,17+,23-/m1/s1.
What are the key properties of (3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
(3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7R)-4-(2,6-dimethoxybenzoyl)-7-methyl-N-(2-methylpropyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 97478096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).