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

C27H30ClN3O4 — CID 93137886

IUPAC[(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccccc1C(=O)N1[C@@H](C(=O)N2CCCC2)COC12CCN(C(=O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C27H30ClN3O4/c1-19-7-2-3-10-22(19)25(33)31-23(26(34)29-13-4-5-14-29)18-35-27(31)11-15-30(16-12-27)24(32)20-8-6-9-21(28)17-20/h2-3,6-10,17,23H,4-5,11-16,18H2,1H3/t23-/m1/s1
InChIKeyBXHIBUTWMWDEMY-HSZRJFAPSA-N
MW496.01 g/mol
LogP3.74
Rot. Bonds3

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

[(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 93137886) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is [(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID93137886
Molecular FormulaC27H30ClN3O4
Molecular Weight496.01 g/mol
Exact Mass495.19
IUPAC Name[(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccccc1C(=O)N1[C@@H](C(=O)N2CCCC2)COC12CCN(C(=O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C27H30ClN3O4/c1-19-7-2-3-10-22(19)25(33)31-23(26(34)29-13-4-5-14-29)18-35-27(31)11-15-30(16-12-27)24(32)20-8-6-9-21(28)17-20/h2-3,6-10,17,23H,4-5,11-16,18H2,1H3/t23-/m1/s1
InChIKeyBXHIBUTWMWDEMY-HSZRJFAPSA-N
XLogP3.74
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 42821049
(3S)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-N-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137873
[4-(2-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 71956548
[(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 93137842
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
[(3R)-8-(3-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 93136845
(3R)-4-benzoyl-8-(3-chlorobenzoyl)-N-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137336
4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 46140518
[4-(2-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 71955902
1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone
CID 93144477
[(3R)-4,8-bis(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 93137608
(3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137867

Frequently Asked Questions

What is the IUPAC name of [(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone (CID 93137886) is [(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone is Cc1ccccc1C(=O)N1[C@@H](C(=O)N2CCCC2)COC12CCN(C(=O)c1cccc(Cl)c1)CC2.
What is the InChIKey of [(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BXHIBUTWMWDEMY-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-19-7-2-3-10-22(19)25(33)31-23(26(34)29-13-4-5-14-29)18-35-27(31)11-15-30(16-12-27)24(32)20-8-6-9-21(28)17-20/h2-3,6-10,17,23H,4-5,11-16,18H2,1H3/t23-/m1/s1.
What are the key properties of [(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
[(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 496.01 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 93137886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).