(2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C45H61N5O4 — CID 72531805

IUPAC(2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(OCCCCCCCC)ccc3OC)nn2c1=Cc1ccc(N(CC)CCCC)cc1C
InChIInChI=1S/C45H61N5O4/c1-10-13-15-16-17-18-24-53-36-21-22-39(52-9)37(29-36)43-47-44-40(45(51)54-42-32(6)25-30(4)26-33(42)7)41(46-8)38(50(44)48-43)28-34-19-20-35(27-31(34)5)49(12-3)23-14-11-2/h19-22,27-30,32-33,42H,10-18,23-26H2,1-7,9H3
InChIKeyXRKNZWOCQDTWBS-UHFFFAOYSA-N
MW736.01 g/mol
LogP10.41
Rot. Bonds18

About (2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 72531805) has the molecular formula C45H61N5O4 and a molecular weight of 736.01 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID72531805
Molecular FormulaC45H61N5O4
Molecular Weight736.01 g/mol
Exact Mass735.47
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(OCCCCCCCC)ccc3OC)nn2c1=Cc1ccc(N(CC)CCCC)cc1C
InChIInChI=1S/C45H61N5O4/c1-10-13-15-16-17-18-24-53-36-21-22-39(52-9)37(29-36)43-47-44-40(45(51)54-42-32(6)25-30(4)26-33(42)7)41(46-8)38(50(44)48-43)28-34-19-20-35(27-31(34)5)49(12-3)23-14-11-2/h19-22,27-30,32-33,42H,10-18,23-26H2,1-7,9H3
InChIKeyXRKNZWOCQDTWBS-UHFFFAOYSA-N
XLogP10.41
TPSA82.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.01
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethylcyclohexyl) 5-[4-[butyl(ethyl)amino]-2-methylphenyl]imino-6-isocyano-2-[5-octoxy-2-(trifluoromethoxymethylideneamino)phenyl]pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 58856840
(2,6-dimethylcyclohexyl) (5E)-5-[(Z,4Z)-2-chloro-4-thiochromen-2-ylidenebut-2-enylidene]-6-isocyano-2-(4-octoxy-2-pyridinyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 59005930
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[2-methoxy-5-(2-methylanilino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 54414659
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269134
6-methoxy-2-(6-octoxynaphthalen-2-yl)quinoline
CID 122228076
2-(4-butoxyphenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3868529
(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline
CID 158938002
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-pentoxybenzamide
CID 41344697
3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17316841
(2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate
CID 22090062
3-butoxy-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43960307

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 72531805) is (2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(OCCCCCCCC)ccc3OC)nn2c1=Cc1ccc(N(CC)CCCC)cc1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is XRKNZWOCQDTWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61N5O4/c1-10-13-15-16-17-18-24-53-36-21-22-39(52-9)37(29-36)43-47-44-40(45(51)54-42-32(6)25-30(4)26-33(42)7)41(46-8)38(50(44)48-43)28-34-19-20-35(27-31(34)5)49(12-3)23-14-11-2/h19-22,27-30,32-33,42H,10-18,23-26H2,1-7,9H3.
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 736.01 g/mol, XLogP of 10.41, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[[4-[butyl(ethyl)amino]-2-methylphenyl]methylidene]-6-isocyano-2-(2-methoxy-5-octoxyphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 72531805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).