2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol

C24H30N4OS — CID 171070680

IUPAC2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol
SMILESCc1sc2c(c1C)C(c1ccc(C(C)C)cc1)=N[C@@H](CC(C)(C)O)c1nnc(C)n1-2
InChIInChI=1S/C24H30N4OS/c1-13(2)17-8-10-18(11-9-17)21-20-14(3)15(4)30-23(20)28-16(5)26-27-22(28)19(25-21)12-24(6,7)29/h8-11,13,19,29H,12H2,1-7H3/t19-/m0/s1
InChIKeyJMORWNKDVJOEGM-IBGZPJMESA-N
MW422.60 g/mol
LogP5.43
Rot. Bonds4

About 2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol

2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol (PubChem CID 171070680) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol
PubChem CID171070680
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol
SMILESCc1sc2c(c1C)C(c1ccc(C(C)C)cc1)=N[C@@H](CC(C)(C)O)c1nnc(C)n1-2
InChIInChI=1S/C24H30N4OS/c1-13(2)17-8-10-18(11-9-17)21-20-14(3)15(4)30-23(20)28-16(5)26-27-22(28)19(25-21)12-24(6,7)29/h8-11,13,19,29H,12H2,1-7H3/t19-/m0/s1
InChIKeyJMORWNKDVJOEGM-IBGZPJMESA-N
XLogP5.43
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol with MolForge

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Related Compounds

2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethane-1,1-diol
CID 123715073
(9R)-7-(4-chlorophenyl)-9-ethyl-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171650365
1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-methylbutan-2-one
CID 78051166
1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-methylbutan-2-one;methane
CID 165066753
2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 124581723
tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 139482487
propan-2-yl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 127026883
(2S)-1-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-hydroxyethyl]amino]propan-2-ol
CID 126693181
tert-butyl 2-[7-[4-(4-aminophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 177092983
2-(4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl)acetic acid
CID 149476718
2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-dimethylpropyl)acetamide
CID 126544231
7-(4-chlorophenyl)-4,5,13-trimethyl-9-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 139520052

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol (CID 171070680) is 2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol is Cc1sc2c(c1C)C(c1ccc(C(C)C)cc1)=N[C@@H](CC(C)(C)O)c1nnc(C)n1-2.
What is the InChIKey of 2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol?
The InChIKey is JMORWNKDVJOEGM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30N4OS/c1-13(2)17-8-10-18(11-9-17)21-20-14(3)15(4)30-23(20)28-16(5)26-27-22(28)19(25-21)12-24(6,7)29/h8-11,13,19,29H,12H2,1-7H3/t19-/m0/s1.
What are the key properties of 2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol?
2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol has a molecular weight of 422.60 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(9S)-4,5,13-trimethyl-7-(4-propan-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propan-2-ol is sourced from PubChem (CID 171070680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).