N-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide

C44H60N8O6S2 — CID 170002221

IUPACN-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C(=O)C5CCC(COCCNC(=O)CCCC#Cc6cnc(S(C)(=O)=O)nc6)CC5)CC4)sc3c2n1CC1CCOCC1
InChIInChI=1S/C44H60N8O6S2/c1-3-4-9-37-50-39-40(52(37)28-30-17-22-57-23-18-30)41-35(49-42(39)45)25-36(59-41)33-15-20-51(21-16-33)43(54)34-13-11-31(12-14-34)29-58-24-19-46-38(53)10-7-5-6-8-32-26-47-44(48-27-32)60(2,55)56/h25-27,30-31,33-34H,3-5,7,9-24,28-29H2,1-2H3,(H2,45,49)(H,46,53)
InChIKeyZRHSASYXOFVPOZ-UHFFFAOYSA-N
MW861.15 g/mol
LogP6.06
Rot. Bonds16

About N-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide

N-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide (PubChem CID 170002221) has the molecular formula C44H60N8O6S2 and a molecular weight of 861.15 g/mol. Its IUPAC name is N-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide.

Molecular Properties

Compound NameN-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide
PubChem CID170002221
Molecular FormulaC44H60N8O6S2
Molecular Weight861.15 g/mol
Exact Mass860.41
IUPAC NameN-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C(=O)C5CCC(COCCNC(=O)CCCC#Cc6cnc(S(C)(=O)=O)nc6)CC5)CC4)sc3c2n1CC1CCOCC1
InChIInChI=1S/C44H60N8O6S2/c1-3-4-9-37-50-39-40(52(37)28-30-17-22-57-23-18-30)41-35(49-42(39)45)25-36(59-41)33-15-20-51(21-16-33)43(54)34-13-11-31(12-14-34)29-58-24-19-46-38(53)10-7-5-6-8-32-26-47-44(48-27-32)60(2,55)56/h25-27,30-31,33-34H,3-5,7,9-24,28-29H2,1-2H3,(H2,45,49)(H,46,53)
InChIKeyZRHSASYXOFVPOZ-UHFFFAOYSA-N
XLogP6.06
TPSA184.52 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.15
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide?
The IUPAC name of N-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide (CID 170002221) is N-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide.
What is the SMILES notation for N-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide?
The canonical SMILES for N-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide is CCCCc1nc2c(N)nc3cc(C4CCN(C(=O)C5CCC(COCCNC(=O)CCCC#Cc6cnc(S(C)(=O)=O)nc6)CC5)CC4)sc3c2n1CC1CCOCC1.
What is the InChIKey of N-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide?
The InChIKey is ZRHSASYXOFVPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N8O6S2/c1-3-4-9-37-50-39-40(52(37)28-30-17-22-57-23-18-30)41-35(49-42(39)45)25-36(59-41)33-15-20-51(21-16-33)43(54)34-13-11-31(12-14-34)29-58-24-19-46-38(53)10-7-5-6-8-32-26-47-44(48-27-32)60(2,55)56/h25-27,30-31,33-34H,3-5,7,9-24,28-29H2,1-2H3,(H2,45,49)(H,46,53).
What are the key properties of N-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide?
N-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide has a molecular weight of 861.15 g/mol, XLogP of 6.06, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[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]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide is sourced from PubChem (CID 170002221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).