[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate

C84H115N11O6 — CID 90794066

About [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate

[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate (PubChem CID 90794066) has the molecular formula C84H115N11O6 and a molecular weight of 1374.91 g/mol. Its IUPAC name is [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate.

Molecular Properties

• Compound Name: [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate
• PubChem CID: 90794066
• Molecular Formula: C84H115N11O6
• Molecular Weight: 1374.91 g/mol
• Exact Mass: 1373.90
• IUPAC Name: [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate
• SMILES: [C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(Cc4cc(C)ccc4C)c(C)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(NC(=O)C(C)(C)C)c(C)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
• InChI: InChI=1S/C43H57N5O3.C41H58N6O3/c1-26(2)19-34-21-28(4)22-37(43(7,8)9)35(34)25-36-38(44-10)41(51-42(49)47-15-17-50-18-16-47)48-40(36)45-39(46-48)32-14-13-31(30(6)23-32)24-33-20-27(3)11-12-29(33)5;1-14-18-46(19-15-2)39(49)50-37-34(42-13)31(24-30-29(20-25(3)4)21-26(5)22-32(30)40(7,8)9)36-44-35(45-47(36)37)28-16-17-33(27(6)23-28)43-38(48)41(10,11)12/h11-14,20,23,26,28,34-35,37H,15-19,21-22,24-25H2,1-9H3,(H,45,46);14-17,23,25-26,29-30,32H,1-2,18-22,24H2,3-12H3,(H,43,48)(H,44,45)
• InChIKey: OLRMHDFTPCIHLK-UHFFFAOYSA-N
• XLogP: 20.40
• TPSA: 172.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1374.91
LogP ≤ 5	20.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?

The IUPAC name of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate (CID 90794066) is [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate.

What is the SMILES notation for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?

The canonical SMILES for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate is [C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(Cc4cc(C)ccc4C)c(C)c3)[nH]n2c1OC(=O)N1CCOCC1.[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(NC(=O)C(C)(C)C)c(C)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.

What is the InChIKey of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?

The InChIKey is OLRMHDFTPCIHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N5O3.C41H58N6O3/c1-26(2)19-34-21-28(4)22-37(43(7,8)9)35(34)25-36-38(44-10)41(51-42(49)47-15-17-50-18-16-47)48-40(36)45-39(46-48)32-14-13-31(30(6)23-32)24-33-20-27(3)11-12-29(33)5;1-14-18-46(19-15-2)39(49)50-37-34(42-13)31(24-30-29(20-25(3)4)21-26(5)22-32(30)40(7,8)9)36-44-35(45-47(36)37)28-16-17-33(27(6)23-28)43-38(48)41(10,11)12/h11-14,20,23,26,28,34-35,37H,15-19,21-22,24-25H2,1-9H3,(H,45,46);14-17,23,25-26,29-30,32H,1-2,18-22,24H2,3-12H3,(H,43,48)(H,44,45).

What are the key properties of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?

[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate has a molecular weight of 1374.91 g/mol, XLogP of 20.40, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate is sourced from PubChem (CID 90794066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).