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

C27H29Cl2N3O4 — CID 42821049

IUPAC[8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccccc1C(=O)N1C(C(=O)N2CCCC2)COC12CCN(C(=O)c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C27H29Cl2N3O4/c1-18-6-2-3-7-20(18)25(34)32-23(26(35)30-12-4-5-13-30)17-36-27(32)10-14-31(15-11-27)24(33)19-8-9-21(28)22(29)16-19/h2-3,6-9,16,23H,4-5,10-15,17H2,1H3
InChIKeyQIXSXIFOQJRALB-UHFFFAOYSA-N
MW530.45 g/mol
LogP4.40
Rot. Bonds3

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

[8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42821049) has the molecular formula C27H29Cl2N3O4 and a molecular weight of 530.45 g/mol. Its IUPAC name is [8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID42821049
Molecular FormulaC27H29Cl2N3O4
Molecular Weight530.45 g/mol
Exact Mass529.15
IUPAC Name[8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccccc1C(=O)N1C(C(=O)N2CCCC2)COC12CCN(C(=O)c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C27H29Cl2N3O4/c1-18-6-2-3-7-20(18)25(34)32-23(26(35)30-12-4-5-13-30)17-36-27(32)10-14-31(15-11-27)24(33)19-8-9-21(28)22(29)16-19/h2-3,6-9,16,23H,4-5,10-15,17H2,1H3
InChIKeyQIXSXIFOQJRALB-UHFFFAOYSA-N
XLogP4.40
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 93137886
[(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 93137842
(3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137867
[4-(2-methylbenzoyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 71956548
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
(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]-morpholin-4-ylmethanone
CID 71955902
4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 46140518
8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821032
[(3R)-4,8-bis(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 93137608
(3S)-8-(4-fluorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137687
[8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 42820826

Frequently Asked Questions

What is the IUPAC name of [8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone (CID 42821049) is [8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone is Cc1ccccc1C(=O)N1C(C(=O)N2CCCC2)COC12CCN(C(=O)c1ccc(Cl)c(Cl)c1)CC2.
What is the InChIKey of [8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is QIXSXIFOQJRALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4/c1-18-6-2-3-7-20(18)25(34)32-23(26(35)30-12-4-5-13-30)17-36-27(32)10-14-31(15-11-27)24(33)19-8-9-21(28)22(29)16-19/h2-3,6-9,16,23H,4-5,10-15,17H2,1H3.
What are the key properties of [8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
[8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 530.45 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42821049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).