8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

C22H29N3O6 — CID 71957184

IUPAC8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESCC1CCC2(CC1)OCC(C(=O)NCC1CCCO1)N2C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H29N3O6/c1-15-7-9-22(10-8-15)24(21(27)16-4-2-5-17(12-16)25(28)29)19(14-31-22)20(26)23-13-18-6-3-11-30-18/h2,4-5,12,15,18-19H,3,6-11,13-14H2,1H3,(H,23,26)
InChIKeyBQSZHMVCYUZGNM-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.64
Rot. Bonds5

About 8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 71957184) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is 8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
PubChem CID71957184
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESCC1CCC2(CC1)OCC(C(=O)NCC1CCCO1)N2C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H29N3O6/c1-15-7-9-22(10-8-15)24(21(27)16-4-2-5-17(12-16)25(28)29)19(14-31-22)20(26)23-13-18-6-3-11-30-18/h2,4-5,12,15,18-19H,3,6-11,13-14H2,1H3,(H,23,26)
InChIKeyBQSZHMVCYUZGNM-UHFFFAOYSA-N
XLogP2.64
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137342
8-(3-methoxybenzoyl)-4-(4-methoxybenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820876
(3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137514
8-(4-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71956144
8-(furan-2-carbonyl)-4-(3-methylbenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 46140911
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
(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-8-(4-chlorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137282
4-(3-fluorobenzoyl)-8-methyl-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71955974
4-(2-methoxybenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71955285
(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
(3R)-4-benzoyl-8-(2,4-difluorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137402

Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of 8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (CID 71957184) is 8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for 8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for 8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is CC1CCC2(CC1)OCC(C(=O)NCC1CCCO1)N2C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is BQSZHMVCYUZGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-15-7-9-22(10-8-15)24(21(27)16-4-2-5-17(12-16)25(28)29)19(14-31-22)20(26)23-13-18-6-3-11-30-18/h2,4-5,12,15,18-19H,3,6-11,13-14H2,1H3,(H,23,26).
What are the key properties of 8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-(3-nitrobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 71957184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).