[2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C115H154N16O13S — CID 90747772

IUPAC[2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(Cc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3cccc(NS(=O)(=O)CCCCCCCCCCCC)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C44H59N5O5.C41H60N6O4S.C30H35N5O4/c1-8-9-10-11-12-13-20-53-39-16-14-29(2)25-34(39)27-35-26-33(15-17-38(35)51-7)41-46-42-37(28-36-31(4)23-30(3)24-32(36)5)40(45-6)43(49(42)47-41)54-44(50)48-18-21-52-22-19-48;1-8-11-12-13-14-15-16-17-18-19-25-52(49,50)45-34-22-20-21-33(28-34)38-43-39-36(29-35-31(5)26-30(4)27-32(35)6)37(42-7)40(47(39)44-38)51-41(48)46(23-9-2)24-10-3;1-8-14-34(15-9-2)30(37)39-28-24(31-7)23(29(36)38-25-20(5)16-19(4)17-21(25)6)27-32-26(33-35(27)28)22-12-10-18(3)11-13-22/h14-17,25-26,30-32,36H,8-13,18-24,27-28H2,1-5,7H3,(H,46,47);9-10,20-22,28,30-32,35,45H,2-3,8,11-19,23-27,29H2,1,4-6H3,(H,43,44);8-13,19-21,25H,1-2,14-17H2,3-6H3,(H,32,33)
InChIKeyCQFDDPMINNPFLQ-UHFFFAOYSA-N
MW2000.66 g/mol
LogP27.38
Rot. Bonds44

About [2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

[2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 90747772) has the molecular formula C115H154N16O13S and a molecular weight of 2000.66 g/mol. Its IUPAC name is [2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name[2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID90747772
Molecular FormulaC115H154N16O13S
Molecular Weight2000.66 g/mol
Exact Mass1999.16
IUPAC Name[2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(Cc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3cccc(NS(=O)(=O)CCCCCCCCCCCC)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C44H59N5O5.C41H60N6O4S.C30H35N5O4/c1-8-9-10-11-12-13-20-53-39-16-14-29(2)25-34(39)27-35-26-33(15-17-38(35)51-7)41-46-42-37(28-36-31(4)23-30(3)24-32(36)5)40(45-6)43(49(42)47-41)54-44(50)48-18-21-52-22-19-48;1-8-11-12-13-14-15-16-17-18-19-25-52(49,50)45-34-22-20-21-33(28-34)38-43-39-36(29-35-31(5)26-30(4)27-32(35)6)37(42-7)40(47(39)44-38)51-41(48)46(23-9-2)24-10-3;1-8-14-34(15-9-2)30(37)39-28-24(31-7)23(29(36)38-25-20(5)16-19(4)17-21(25)6)27-32-26(33-35(27)28)22-12-10-18(3)11-13-22/h14-17,25-26,30-32,36H,8-13,18-24,27-28H2,1-5,7H3,(H,46,47);9-10,20-22,28,30-32,35,45H,2-3,8,11-19,23-27,29H2,1,4-6H3,(H,43,44);8-13,19-21,25H,1-2,14-17H2,3-6H3,(H,32,33)
InChIKeyCQFDDPMINNPFLQ-UHFFFAOYSA-N
XLogP27.38
TPSA301.13 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds44
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002000.66
LogP ≤ 527.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of [2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 90747772) is [2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for [2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for [2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(Cc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3cccc(NS(=O)(=O)CCCCCCCCCCCC)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.
What is the InChIKey of [2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is CQFDDPMINNPFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N5O5.C41H60N6O4S.C30H35N5O4/c1-8-9-10-11-12-13-20-53-39-16-14-29(2)25-34(39)27-35-26-33(15-17-38(35)51-7)41-46-42-37(28-36-31(4)23-30(3)24-32(36)5)40(45-6)43(49(42)47-41)54-44(50)48-18-21-52-22-19-48;1-8-11-12-13-14-15-16-17-18-19-25-52(49,50)45-34-22-20-21-33(28-34)38-43-39-36(29-35-31(5)26-30(4)27-32(35)6)37(42-7)40(47(39)44-38)51-41(48)46(23-9-2)24-10-3;1-8-14-34(15-9-2)30(37)39-28-24(31-7)23(29(36)38-25-20(5)16-19(4)17-21(25)6)27-32-26(33-35(27)28)22-12-10-18(3)11-13-22/h14-17,25-26,30-32,36H,8-13,18-24,27-28H2,1-5,7H3,(H,46,47);9-10,20-22,28,30-32,35,45H,2-3,8,11-19,23-27,29H2,1,4-6H3,(H,43,44);8-13,19-21,25H,1-2,14-17H2,3-6H3,(H,32,33).
What are the key properties of [2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
[2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 2000.66 g/mol, XLogP of 27.38, 44 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate;[6-isocyano-2-[4-methoxy-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 90747772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).