2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate

C39H36N8O4 — CID 158355452

IUPAC2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate
SMILESCC1=CC(C)(C)N(CCOC(=O)NCc2ccc(COc3nc(N)nc4c3N=CC4)cc2)c2ccc(/C=C(\C#N)c3nc4ccccc4o3)cc21
InChIInChI=1S/C39H36N8O4/c1-24-20-39(2,3)47(32-13-12-27(19-29(24)32)18-28(21-40)35-44-30-6-4-5-7-33(30)51-35)16-17-49-38(48)43-22-25-8-10-26(11-9-25)23-50-36-34-31(14-15-42-34)45-37(41)46-36/h4-13,15,18-20H,14,16-17,22-23H2,1-3H3,(H,43,48)(H2,41,45,46)/b28-18+
InChIKeyYMOBOWZJJNOPPA-MTDXEUNCSA-N
MW680.77 g/mol
LogP7.03
Rot. Bonds10

About 2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate

2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate (PubChem CID 158355452) has the molecular formula C39H36N8O4 and a molecular weight of 680.77 g/mol. Its IUPAC name is 2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate
PubChem CID158355452
Molecular FormulaC39H36N8O4
Molecular Weight680.77 g/mol
Exact Mass680.29
IUPAC Name2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate
SMILESCC1=CC(C)(C)N(CCOC(=O)NCc2ccc(COc3nc(N)nc4c3N=CC4)cc2)c2ccc(/C=C(\C#N)c3nc4ccccc4o3)cc21
InChIInChI=1S/C39H36N8O4/c1-24-20-39(2,3)47(32-13-12-27(19-29(24)32)18-28(21-40)35-44-30-6-4-5-7-33(30)51-35)16-17-49-38(48)43-22-25-8-10-26(11-9-25)23-50-36-34-31(14-15-42-34)45-37(41)46-36/h4-13,15,18-20H,14,16-17,22-23H2,1-3H3,(H,43,48)(H2,41,45,46)/b28-18+
InChIKeyYMOBOWZJJNOPPA-MTDXEUNCSA-N
XLogP7.03
TPSA164.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
CID 138667108
2-[7-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
CID 138667211
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126073208
6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazole-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1,3-benzoxazol-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one;2-[methyl-[2-[(E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methyl]-1,3-benzoxazol-6-yl]amino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate
CID 161498212
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid
CID 126077959
2-[[10-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
CID 138667133
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6150542
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 126046114
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126050233
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide
CID 50868103
6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;1,2-dimethyl-4H-imidazol-5-one;2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate;6-[2-hydroxyethyl(methyl)amino]-1-benzothiophene-2-carbaldehyde;(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]methylidene]-2,3-dimethylimidazol-4-one
CID 159460520
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126076164

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate?
The IUPAC name of 2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate (CID 158355452) is 2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate.
What is the SMILES notation for 2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate?
The canonical SMILES for 2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate is CC1=CC(C)(C)N(CCOC(=O)NCc2ccc(COc3nc(N)nc4c3N=CC4)cc2)c2ccc(/C=C(\C#N)c3nc4ccccc4o3)cc21.
What is the InChIKey of 2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate?
The InChIKey is YMOBOWZJJNOPPA-MTDXEUNCSA-N. The full InChI is InChI=1S/C39H36N8O4/c1-24-20-39(2,3)47(32-13-12-27(19-29(24)32)18-28(21-40)35-44-30-6-4-5-7-33(30)51-35)16-17-49-38(48)43-22-25-8-10-26(11-9-25)23-50-36-34-31(14-15-42-34)45-37(41)46-36/h4-13,15,18-20H,14,16-17,22-23H2,1-3H3,(H,43,48)(H2,41,45,46)/b28-18+.
What are the key properties of 2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate?
2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate has a molecular weight of 680.77 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2,2,4-trimethylquinolin-1-yl]ethyl N-[[4-[(2-amino-7H-pyrrolo[3,2-d]pyrimidin-4-yl)oxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 158355452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).