(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

C27H38N6O4 — CID 133073879

IUPAC(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
SMILESCc1ccc(-n2nc(C(=O)N3CCC4(CCCCOCCCNC(=O)[C@H](C)NC4=O)CC3)nc2C)cc1
InChIInChI=1S/C27H38N6O4/c1-19-7-9-22(10-8-19)33-21(3)30-23(31-33)25(35)32-15-12-27(13-16-32)11-4-5-17-37-18-6-14-28-24(34)20(2)29-26(27)36/h7-10,20H,4-6,11-18H2,1-3H3,(H,28,34)(H,29,36)/t20-/m0/s1
InChIKeyPGIDNKBKKARLQQ-FQEVSTJZSA-N
MW510.64 g/mol
LogP2.32
Rot. Bonds2

About (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

(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 (PubChem CID 133073879) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133073879
Molecular FormulaC27H38N6O4
Molecular Weight510.64 g/mol
Exact Mass510.30
IUPAC Name(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
SMILESCc1ccc(-n2nc(C(=O)N3CCC4(CCCCOCCCNC(=O)[C@H](C)NC4=O)CC3)nc2C)cc1
InChIInChI=1S/C27H38N6O4/c1-19-7-9-22(10-8-19)33-21(3)30-23(31-33)25(35)32-15-12-27(13-16-32)11-4-5-17-37-18-6-14-28-24(34)20(2)29-26(27)36/h7-10,20H,4-6,11-18H2,1-3H3,(H,28,34)(H,29,36)/t20-/m0/s1
InChIKeyPGIDNKBKKARLQQ-FQEVSTJZSA-N
XLogP2.32
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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-(3-methoxybenzoyl)-9-methyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110065286
(9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 133071648
(9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110065187
(9S)-3-(2-methoxyquinoline-4-carbonyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110063073
(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
(9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 133066250
(9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 133071758
(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110065594
(9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 133067065
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 51246088
(9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110075144

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(-n2nc(C(=O)N3CCC4(CCCCOCCCNC(=O)[C@H](C)NC4=O)CC3)nc2C)cc1.
What is the InChIKey of (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?
The InChIKey is PGIDNKBKKARLQQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-19-7-9-22(10-8-19)33-21(3)30-23(31-33)25(35)32-15-12-27(13-16-32)11-4-5-17-37-18-6-14-28-24(34)20(2)29-26(27)36/h7-10,20H,4-6,11-18H2,1-3H3,(H,28,34)(H,29,36)/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 510.64 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133073879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).