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

C24H35N3O5 — CID 133067065

IUPAC(9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESCOc1ccccc1C(=O)N1CCC2(CCCCOC[C@H](C)NC(=O)[C@H](C)NC2=O)CC1
InChIInChI=1S/C24H35N3O5/c1-17-16-32-15-7-6-10-24(23(30)26-18(2)21(28)25-17)11-13-27(14-12-24)22(29)19-8-4-5-9-20(19)31-3/h4-5,8-9,17-18H,6-7,10-16H2,1-3H3,(H,25,28)(H,26,30)/t17-,18-/m0/s1
InChIKeyJVYKDHZQJXHMKB-ROUUACIJSA-N
MW445.56 g/mol
LogP2.13
Rot. Bonds2

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

(9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (PubChem CID 133067065) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is (9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.

Molecular Properties

Compound Name(9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
PubChem CID133067065
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Name(9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESCOc1ccccc1C(=O)N1CCC2(CCCCOC[C@H](C)NC(=O)[C@H](C)NC2=O)CC1
InChIInChI=1S/C24H35N3O5/c1-17-16-32-15-7-6-10-24(23(30)26-18(2)21(28)25-17)11-13-27(14-12-24)22(29)19-8-4-5-9-20(19)31-3/h4-5,8-9,17-18H,6-7,10-16H2,1-3H3,(H,25,28)(H,26,30)/t17-,18-/m0/s1
InChIKeyJVYKDHZQJXHMKB-ROUUACIJSA-N
XLogP2.13
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 133066250
(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)-3-(2-methoxyquinoline-4-carbonyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110063073
(9S)-3-(3-methoxybenzoyl)-9-methyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110065286
(4S)-1'-(2-methoxybenzoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110073094
(9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 133071648
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methoxyphenyl)methanone
CID 125000712
(4R)-1'-(2-methoxy-5-piperidin-1-ylbenzoyl)-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110062793
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560
(4-hydroxy-4-methylazepan-1-yl)-(2-methoxyphenyl)methanone
CID 107406615
(2-methoxyphenyl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone
CID 56764624
(5R)-7-(cyclopropylmethyl)-2-(2-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25311849

Frequently Asked Questions

What is the IUPAC name of (9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The IUPAC name of (9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (CID 133067065) is (9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.
What is the SMILES notation for (9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The canonical SMILES for (9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is COc1ccccc1C(=O)N1CCC2(CCCCOC[C@H](C)NC(=O)[C@H](C)NC2=O)CC1.
What is the InChIKey of (9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The InChIKey is JVYKDHZQJXHMKB-ROUUACIJSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-17-16-32-15-7-6-10-24(23(30)26-18(2)21(28)25-17)11-13-27(14-12-24)22(29)19-8-4-5-9-20(19)31-3/h4-5,8-9,17-18H,6-7,10-16H2,1-3H3,(H,25,28)(H,26,30)/t17-,18-/m0/s1.
What are the key properties of (9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
(9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione has a molecular weight of 445.56 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is sourced from PubChem (CID 133067065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).