(9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C29H29ClN6S — CID 142306048

IUPAC(9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#Cc2cnn(CC3CCCCC3)c2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C29H29ClN6S/c1-18-25(14-9-22-15-31-35(17-22)16-21-7-5-4-6-8-21)37-29-26(18)27(23-10-12-24(30)13-11-23)32-19(2)28-34-33-20(3)36(28)29/h10-13,15,17,19,21H,4-8,16H2,1-3H3/t19-/m0/s1
InChIKeyABCPIVBMBZQKRI-IBGZPJMESA-N
MW529.11 g/mol
LogP6.69
Rot. Bonds3

About (9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

(9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 142306048) has the molecular formula C29H29ClN6S and a molecular weight of 529.11 g/mol. Its IUPAC name is (9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name(9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID142306048
Molecular FormulaC29H29ClN6S
Molecular Weight529.11 g/mol
Exact Mass528.19
IUPAC Name(9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#Cc2cnn(CC3CCCCC3)c2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C29H29ClN6S/c1-18-25(14-9-22-15-31-35(17-22)16-21-7-5-4-6-8-21)37-29-26(18)27(23-10-12-24(30)13-11-23)32-19(2)28-34-33-20(3)36(28)29/h10-13,15,17,19,21H,4-8,16H2,1-3H3/t19-/m0/s1
InChIKeyABCPIVBMBZQKRI-IBGZPJMESA-N
XLogP6.69
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.11
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of (9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 142306048) is (9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for (9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for (9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1c(C#Cc2cnn(CC3CCCCC3)c2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.
What is the InChIKey of (9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is ABCPIVBMBZQKRI-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29ClN6S/c1-18-25(14-9-22-15-31-35(17-22)16-21-7-5-4-6-8-21)37-29-26(18)27(23-10-12-24(30)13-11-23)32-19(2)28-34-33-20(3)36(28)29/h10-13,15,17,19,21H,4-8,16H2,1-3H3/t19-/m0/s1.
What are the key properties of (9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
(9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 529.11 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-7-(4-chlorophenyl)-4-[2-[1-(cyclohexylmethyl)pyrazol-4-yl]ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 142306048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).