[(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone

C28H33N3O4 — CID 93137842

IUPAC[(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2[C@@H](C(=O)N3CCCC3)COC23CCN(C(=O)c2ccccc2C)CC3)cc1
InChIInChI=1S/C28H33N3O4/c1-20-9-11-22(12-10-20)25(32)31-24(27(34)29-15-5-6-16-29)19-35-28(31)13-17-30(18-14-28)26(33)23-8-4-3-7-21(23)2/h3-4,7-12,24H,5-6,13-19H2,1-2H3/t24-/m1/s1
InChIKeyYDTJZQLLIZAZPG-XMMPIXPASA-N
MW475.59 g/mol
LogP3.40
Rot. Bonds3

About [(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone

[(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 93137842) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is [(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID93137842
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name[(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2[C@@H](C(=O)N3CCCC3)COC23CCN(C(=O)c2ccccc2C)CC3)cc1
InChIInChI=1S/C28H33N3O4/c1-20-9-11-22(12-10-20)25(32)31-24(27(34)29-15-5-6-16-29)19-35-28(31)13-17-30(18-14-28)26(33)23-8-4-3-7-21(23)2/h3-4,7-12,24H,5-6,13-19H2,1-2H3/t24-/m1/s1
InChIKeyYDTJZQLLIZAZPG-XMMPIXPASA-N
XLogP3.40
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 71956548
[8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 42821049
[(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 93137886
3,3-dimethyl-1-[4-(2-methylbenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 71955196
[4-(2-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 71955902
(3R)-4-benzoyl-8-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137292
[8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 42820826
cyclobutyl-[4-(4-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 71956163
(3R)-N-benzyl-4-(4-methoxybenzoyl)-8-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137078
8-(2-chlorobenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821061
[8-(2-fluorobenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 42820973
4-(4-methoxybenzoyl)-8-(2-methylbenzoyl)-N-(1-phenylethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820873

Frequently Asked Questions

What is the IUPAC name of [(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone (CID 93137842) is [(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(C(=O)N2[C@@H](C(=O)N3CCCC3)COC23CCN(C(=O)c2ccccc2C)CC3)cc1.
What is the InChIKey of [(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is YDTJZQLLIZAZPG-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33N3O4/c1-20-9-11-22(12-10-20)25(32)31-24(27(34)29-15-5-6-16-29)19-35-28(31)13-17-30(18-14-28)26(33)23-8-4-3-7-21(23)2/h3-4,7-12,24H,5-6,13-19H2,1-2H3/t24-/m1/s1.
What are the key properties of [(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
[(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 475.59 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 93137842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).