[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate

C42H53N5O7S — CID 54370722

IUPAC[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2[nH]c(-c3cccc(NS(=O)Oc4cc(C)ccc4C)c3)cn2c1OC(=O)N1CCOCC1
InChIInChI=1S/C42H53N5O7S/c1-25-14-15-27(3)33(22-25)54-55(50)45-29-13-11-12-28(23-29)32-24-47-37(44-32)34(35(43-10)38(47)53-40(49)46-16-18-51-19-17-46)39(48)52-36-30(41(4,5)6)20-26(2)21-31(36)42(7,8)9/h11-15,22-24,26,30-31,36,44-45H,16-21H2,1-9H3
InChIKeyGZLIVVRWXUMNMI-UHFFFAOYSA-N
MW771.98 g/mol
LogP9.28
Rot. Bonds8

About [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate

[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate (PubChem CID 54370722) has the molecular formula C42H53N5O7S and a molecular weight of 771.98 g/mol. Its IUPAC name is [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate
PubChem CID54370722
Molecular FormulaC42H53N5O7S
Molecular Weight771.98 g/mol
Exact Mass771.37
IUPAC Name[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2[nH]c(-c3cccc(NS(=O)Oc4cc(C)ccc4C)c3)cn2c1OC(=O)N1CCOCC1
InChIInChI=1S/C42H53N5O7S/c1-25-14-15-27(3)33(22-25)54-55(50)45-29-13-11-12-28(23-29)32-24-47-37(44-32)34(35(43-10)38(47)53-40(49)46-16-18-51-19-17-46)39(48)52-36-30(41(4,5)6)20-26(2)21-31(36)42(7,8)9/h11-15,22-24,26,30-31,36,44-45H,16-21H2,1-9H3
InChIKeyGZLIVVRWXUMNMI-UHFFFAOYSA-N
XLogP9.28
TPSA127.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.98
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[3-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-phenyl-6-(trifluoromethyl)-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
CID 54135634
(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18341208
(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18731237
[2-[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 18739483
[2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20686421
(2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 21340145
(2,4,6-trimethylcyclohexyl) 5-(dicyclohexylcarbamoyloxy)-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-piperidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 21340187
(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[[2-methyl-5-(2-methylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 23558567
6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate
CID 54370720
(2,6-ditert-butylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 58616612
(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-5-[methyl(pyridin-2-yl)carbamoyl]oxy-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 59256855
[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-[3-(N-acetylanilino)-4-pyridin-4-yloxyphenyl]-5-(2,6-dimethylpiperidine-1-carbonyl)oxy-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 135673928

Frequently Asked Questions

What is the IUPAC name of [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate (CID 54370722) is [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2[nH]c(-c3cccc(NS(=O)Oc4cc(C)ccc4C)c3)cn2c1OC(=O)N1CCOCC1.
What is the InChIKey of [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate?
The InChIKey is GZLIVVRWXUMNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N5O7S/c1-25-14-15-27(3)33(22-25)54-55(50)45-29-13-11-12-28(23-29)32-24-47-37(44-32)34(35(43-10)38(47)53-40(49)46-16-18-51-19-17-46)39(48)52-36-30(41(4,5)6)20-26(2)21-31(36)42(7,8)9/h11-15,22-24,26,30-31,36,44-45H,16-21H2,1-9H3.
What are the key properties of [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate?
[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate has a molecular weight of 771.98 g/mol, XLogP of 9.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 54370722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).