(9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

C24H35N3O4 — CID 133066250

IUPAC(9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESCc1ccccc1C(=O)N1CCC2(CCCCOC[C@H](C)NC(=O)[C@H](C)NC2=O)CC1
InChIInChI=1S/C24H35N3O4/c1-17-8-4-5-9-20(17)22(29)27-13-11-24(12-14-27)10-6-7-15-31-16-18(2)25-21(28)19(3)26-23(24)30/h4-5,8-9,18-19H,6-7,10-16H2,1-3H3,(H,25,28)(H,26,30)/t18-,19-/m0/s1
InChIKeyYHUFKZUZETXPNG-OALUTQOASA-N
MW429.56 g/mol
LogP2.43
Rot. Bonds1

About (9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

(9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (PubChem CID 133066250) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is (9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.

Molecular Properties

Compound Name(9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
PubChem CID133066250
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name(9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESCc1ccccc1C(=O)N1CCC2(CCCCOC[C@H](C)NC(=O)[C@H](C)NC2=O)CC1
InChIInChI=1S/C24H35N3O4/c1-17-8-4-5-9-20(17)22(29)27-13-11-24(12-14-27)10-6-7-15-31-16-18(2)25-21(28)19(3)26-23(24)30/h4-5,8-9,18-19H,6-7,10-16H2,1-3H3,(H,25,28)(H,26,30)/t18-,19-/m0/s1
InChIKeyYHUFKZUZETXPNG-OALUTQOASA-N
XLogP2.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 133067065
(9S,12S)-9,12-dimethyl-3-[5-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 133071338
(9S,12S)-9,12-dimethyl-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110063085
(9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 133071648
(9S)-9-methyl-3-[5-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 133073879
(9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 175656314
(9S,12R)-3-(1-benzylpiperidin-4-yl)-12-methyl-9-(2-methylpropyl)-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 133079163
(4R)-4-methyl-1'-(3-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067868
1-(2-methylbenzoyl)-4-piperidin-1-ylpiperidine-4-carboxamide
CID 715754
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
(4S)-4-methyl-1'-[2-(3-pyrrolidin-1-ylpropoxy)benzoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133068252
(9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 136727271

Frequently Asked Questions

What is the IUPAC name of (9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The IUPAC name of (9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (CID 133066250) is (9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.
What is the SMILES notation for (9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The canonical SMILES for (9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is Cc1ccccc1C(=O)N1CCC2(CCCCOC[C@H](C)NC(=O)[C@H](C)NC2=O)CC1.
What is the InChIKey of (9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The InChIKey is YHUFKZUZETXPNG-OALUTQOASA-N. The full InChI is InChI=1S/C24H35N3O4/c1-17-8-4-5-9-20(17)22(29)27-13-11-24(12-14-27)10-6-7-15-31-16-18(2)25-21(28)19(3)26-23(24)30/h4-5,8-9,18-19H,6-7,10-16H2,1-3H3,(H,25,28)(H,26,30)/t18-,19-/m0/s1.
What are the key properties of (9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
(9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione has a molecular weight of 429.56 g/mol, XLogP of 2.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is sourced from PubChem (CID 133066250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).