[4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate

C34H45N5O4S2 — CID 168966282

IUPAC[4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCCCCc1nc2c(N)nc3cc(C)sc3c2n1CC1CCN(C(=O)C2CCC(COS(=O)(=O)c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C34H45N5O4S2/c1-4-5-6-29-37-30-31(32-28(36-33(30)35)19-23(3)44-32)39(29)20-24-15-17-38(18-16-24)34(40)26-11-9-25(10-12-26)21-43-45(41,42)27-13-7-22(2)8-14-27/h7-8,13-14,19,24-26H,4-6,9-12,15-18,20-21H2,1-3H3,(H2,35,36)
InChIKeyPEYQDIIUEAQUPV-UHFFFAOYSA-N
MW651.90 g/mol
LogP6.64
Rot. Bonds10

About [4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate

[4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate (PubChem CID 168966282) has the molecular formula C34H45N5O4S2 and a molecular weight of 651.90 g/mol. Its IUPAC name is [4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate
PubChem CID168966282
Molecular FormulaC34H45N5O4S2
Molecular Weight651.90 g/mol
Exact Mass651.29
IUPAC Name[4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCCCCc1nc2c(N)nc3cc(C)sc3c2n1CC1CCN(C(=O)C2CCC(COS(=O)(=O)c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C34H45N5O4S2/c1-4-5-6-29-37-30-31(32-28(36-33(30)35)19-23(3)44-32)39(29)20-24-15-17-38(18-16-24)34(40)26-11-9-25(10-12-26)21-43-45(41,42)27-13-7-22(2)8-14-27/h7-8,13-14,19,24-26H,4-6,9-12,15-18,20-21H2,1-3H3,(H2,35,36)
InChIKeyPEYQDIIUEAQUPV-UHFFFAOYSA-N
XLogP6.64
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.90
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate (CID 168966282) is [4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate is CCCCc1nc2c(N)nc3cc(C)sc3c2n1CC1CCN(C(=O)C2CCC(COS(=O)(=O)c3ccc(C)cc3)CC2)CC1.
What is the InChIKey of [4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The InChIKey is PEYQDIIUEAQUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O4S2/c1-4-5-6-29-37-30-31(32-28(36-33(30)35)19-23(3)44-32)39(29)20-24-15-17-38(18-16-24)34(40)26-11-9-25(10-12-26)21-43-45(41,42)27-13-7-22(2)8-14-27/h7-8,13-14,19,24-26H,4-6,9-12,15-18,20-21H2,1-3H3,(H2,35,36).
What are the key properties of [4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
[4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate has a molecular weight of 651.90 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 168966282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).