[2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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

C72H97N11O9S — CID 91553331

IUPAC[2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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(-c3cc(NS(=O)(=O)CCCCCCCCCCCC)ccc3OC)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C42H62N6O5S.C30H35N5O4/c1-9-12-13-14-15-16-17-18-19-20-25-54(50,51)46-33-21-22-37(52-8)35(28-33)39-44-40-36(29-34-31(5)26-30(4)27-32(34)6)38(43-7)41(48(40)45-39)53-42(49)47(23-10-2)24-11-3;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/h10-11,21-22,28,30-32,34,46H,2-3,9,12-20,23-27,29H2,1,4-6,8H3,(H,44,45);8-13,19-21,25H,1-2,14-17H2,3-6H3,(H,32,33)
InChIKeyOPWWJNHLWGGQPN-UHFFFAOYSA-N
MW1292.70 g/mol
LogP17.17
Rot. Bonds30

About [2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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 91553331) has the molecular formula C72H97N11O9S and a molecular weight of 1292.70 g/mol. Its IUPAC name is [2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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 CID91553331
Molecular FormulaC72H97N11O9S
Molecular Weight1292.70 g/mol
Exact Mass1291.72
IUPAC Name[2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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(-c3cc(NS(=O)(=O)CCCCCCCCCCCC)ccc3OC)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C42H62N6O5S.C30H35N5O4/c1-9-12-13-14-15-16-17-18-19-20-25-54(50,51)46-33-21-22-37(52-8)35(28-33)39-44-40-36(29-34-31(5)26-30(4)27-32(34)6)38(43-7)41(48(40)45-39)53-42(49)47(23-10-2)24-11-3;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/h10-11,21-22,28,30-32,34,46H,2-3,9,12-20,23-27,29H2,1,4-6,8H3,(H,44,45);8-13,19-21,25H,1-2,14-17H2,3-6H3,(H,32,33)
InChIKeyOPWWJNHLWGGQPN-UHFFFAOYSA-N
XLogP17.17
TPSA215.68 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.70
LogP ≤ 517.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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 91553331) is [2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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(-c3cc(NS(=O)(=O)CCCCCCCCCCCC)ccc3OC)[nH]n2c1OC(=O)N(CC=C)CC=C.
What is the InChIKey of [2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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 OPWWJNHLWGGQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N6O5S.C30H35N5O4/c1-9-12-13-14-15-16-17-18-19-20-25-54(50,51)46-33-21-22-37(52-8)35(28-33)39-44-40-36(29-34-31(5)26-30(4)27-32(34)6)38(43-7)41(48(40)45-39)53-42(49)47(23-10-2)24-11-3;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/h10-11,21-22,28,30-32,34,46H,2-3,9,12-20,23-27,29H2,1,4-6,8H3,(H,44,45);8-13,19-21,25H,1-2,14-17H2,3-6H3,(H,32,33).
What are the key properties of [2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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 1292.70 g/mol, XLogP of 17.17, 30 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-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;(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 91553331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).