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

C38H51N5O5S2 — CID 168966263

IUPAC[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C(=O)C5CCC(COS(=O)(=O)c6ccc(C)cc6)CC5)CC4)sc3c2n1CC1CCOCC1
InChIInChI=1S/C38H51N5O5S2/c1-3-4-5-33-41-34-35(43(33)23-26-16-20-47-21-17-26)36-31(40-37(34)39)22-32(49-36)28-14-18-42(19-15-28)38(44)29-10-8-27(9-11-29)24-48-50(45,46)30-12-6-25(2)7-13-30/h6-7,12-13,22,26-29H,3-5,8-11,14-21,23-24H2,1-2H3,(H2,39,40)
InChIKeyZYOKKQIEAIUCGN-UHFFFAOYSA-N
MW721.99 g/mol
LogP7.22
Rot. Bonds11

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

[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate (PubChem CID 168966263) has the molecular formula C38H51N5O5S2 and a molecular weight of 721.99 g/mol. Its IUPAC name is [4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate
PubChem CID168966263
Molecular FormulaC38H51N5O5S2
Molecular Weight721.99 g/mol
Exact Mass721.33
IUPAC Name[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C(=O)C5CCC(COS(=O)(=O)c6ccc(C)cc6)CC5)CC4)sc3c2n1CC1CCOCC1
InChIInChI=1S/C38H51N5O5S2/c1-3-4-5-33-41-34-35(43(33)23-26-16-20-47-21-17-26)36-31(40-37(34)39)22-32(49-36)28-14-18-42(19-15-28)38(44)29-10-8-27(9-11-29)24-48-50(45,46)30-12-6-25(2)7-13-30/h6-7,12-13,22,26-29H,3-5,8-11,14-21,23-24H2,1-2H3,(H2,39,40)
InChIKeyZYOKKQIEAIUCGN-UHFFFAOYSA-N
XLogP7.22
TPSA129.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.99
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]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-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate (CID 168966263) is [4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate is CCCCc1nc2c(N)nc3cc(C4CCN(C(=O)C5CCC(COS(=O)(=O)c6ccc(C)cc6)CC5)CC4)sc3c2n1CC1CCOCC1.
What is the InChIKey of [4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The InChIKey is ZYOKKQIEAIUCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O5S2/c1-3-4-5-33-41-34-35(43(33)23-26-16-20-47-21-17-26)36-31(40-37(34)39)22-32(49-36)28-14-18-42(19-15-28)38(44)29-10-8-27(9-11-29)24-48-50(45,46)30-12-6-25(2)7-13-30/h6-7,12-13,22,26-29H,3-5,8-11,14-21,23-24H2,1-2H3,(H2,39,40).
What are the key properties of [4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
[4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate has a molecular weight of 721.99 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidine-1-carbonyl]cyclohexyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 168966263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).