(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

C27H38N6O4 — CID 133071338

IUPAC(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
SMILESCc1ccc(-n2nc(C(=O)N3CCC4(CCCCOC[C@H](C)NC(=O)[C@H](C)NC4=O)CC3)nc2C)cc1
InChIInChI=1S/C27H38N6O4/c1-18-7-9-22(10-8-18)33-21(4)30-23(31-33)25(35)32-14-12-27(13-15-32)11-5-6-16-37-17-19(2)28-24(34)20(3)29-26(27)36/h7-10,19-20H,5-6,11-17H2,1-4H3,(H,28,34)(H,29,36)/t19-,20-/m0/s1
InChIKeyQFPNHDXZMJKGJZ-PMACEKPBSA-N
MW510.64 g/mol
LogP2.32
Rot. Bonds2

About (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

(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 (PubChem CID 133071338) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133071338
Molecular FormulaC27H38N6O4
Molecular Weight510.64 g/mol
Exact Mass510.30
IUPAC Name(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
SMILESCc1ccc(-n2nc(C(=O)N3CCC4(CCCCOC[C@H](C)NC(=O)[C@H](C)NC4=O)CC3)nc2C)cc1
InChIInChI=1S/C27H38N6O4/c1-18-7-9-22(10-8-18)33-21(4)30-23(31-33)25(35)32-14-12-27(13-15-32)11-5-6-16-37-17-19(2)28-24(34)20(3)29-26(27)36/h7-10,19-20H,5-6,11-17H2,1-4H3,(H,28,34)(H,29,36)/t19-,20-/m0/s1
InChIKeyQFPNHDXZMJKGJZ-PMACEKPBSA-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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(-n2nc(C(=O)N3CCC4(CCCCOC[C@H](C)NC(=O)[C@H](C)NC4=O)CC3)nc2C)cc1.
What is the InChIKey of (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?
The InChIKey is QFPNHDXZMJKGJZ-PMACEKPBSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-18-7-9-22(10-8-18)33-21(4)30-23(31-33)25(35)32-14-12-27(13-15-32)11-5-6-16-37-17-19(2)28-24(34)20(3)29-26(27)36/h7-10,19-20H,5-6,11-17H2,1-4H3,(H,28,34)(H,29,36)/t19-,20-/m0/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 133071338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).