methyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate

C36H34F2N4O7 — CID 166136208

IUPACmethyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate
SMILESCNc1cc(C(=O)OC)cc(OCCOC)c1NC(=O)Cc1cc(F)c2cc1COCCc1cc(C#N)ccc1COc1ccc(F)c-2n1
InChIInChI=1S/C36H34F2N4O7/c1-40-30-15-25(36(44)46-3)16-31(48-11-10-45-2)35(30)41-32(43)17-24-14-29(38)27-13-26(24)19-47-9-8-22-12-21(18-39)4-5-23(22)20-49-33-7-6-28(37)34(27)42-33/h4-7,12-16,40H,8-11,17,19-20H2,1-3H3,(H,41,43)
InChIKeyINBWTDCEGGSVPU-UHFFFAOYSA-N
MW672.69 g/mol
LogP5.58
Rot. Bonds9

About methyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate

methyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate (PubChem CID 166136208) has the molecular formula C36H34F2N4O7 and a molecular weight of 672.69 g/mol. Its IUPAC name is methyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate
PubChem CID166136208
Molecular FormulaC36H34F2N4O7
Molecular Weight672.69 g/mol
Exact Mass672.24
IUPAC Namemethyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate
SMILESCNc1cc(C(=O)OC)cc(OCCOC)c1NC(=O)Cc1cc(F)c2cc1COCCc1cc(C#N)ccc1COc1ccc(F)c-2n1
InChIInChI=1S/C36H34F2N4O7/c1-40-30-15-25(36(44)46-3)16-31(48-11-10-45-2)35(30)41-32(43)17-24-14-29(38)27-13-26(24)19-47-9-8-22-12-21(18-39)4-5-23(22)20-49-33-7-6-28(37)34(27)42-33/h4-7,12-16,40H,8-11,17,19-20H2,1-3H3,(H,41,43)
InChIKeyINBWTDCEGGSVPU-UHFFFAOYSA-N
XLogP5.58
TPSA141.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate with MolForge

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Related Compounds

2-[(12-cyano-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166136422
methyl 4-[[2-(12-cyano-22-fluoro-7,18-dioxa-10,24-diazatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 166136283
2-[(12-cyano-21-fluoro-7,16-dioxa-23-azatetracyclo[16.3.1.12,6.09,14]tricosa-1(21),2(23),3,5,9(14),10,12,18(22),19-nonaen-19-yl)methyl]-7-methoxy-3-methylbenzimidazole-5-carboxylic acid
CID 166136235
methyl 3-bromo-4-[[2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]acetyl]amino]-5-[(4,4-dimethyloxolan-3-yl)amino]benzoate
CID 166087582
2-(12-cyano-22-fluoro-7,15,18-trioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2(24),3,5,9(14),10,12,19(23),20-nonaen-20-yl)acetic acid
CID 166136512
4-fluoro-3-[(2-methoxyethoxyamino)methyl]benzonitrile
CID 82721801
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441
methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate
CID 2992050
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide
CID 55784723
N-[5-cyano-2-(2-methoxyethoxy)phenyl]furan-2-carboxamide
CID 86788421
methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate
CID 133449606

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate?
The IUPAC name of methyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate (CID 166136208) is methyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate.
What is the SMILES notation for methyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate?
The canonical SMILES for methyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate is CNc1cc(C(=O)OC)cc(OCCOC)c1NC(=O)Cc1cc(F)c2cc1COCCc1cc(C#N)ccc1COc1ccc(F)c-2n1.
What is the InChIKey of methyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate?
The InChIKey is INBWTDCEGGSVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N4O7/c1-40-30-15-25(36(44)46-3)16-31(48-11-10-45-2)35(30)41-32(43)17-24-14-29(38)27-13-26(24)19-47-9-8-22-12-21(18-39)4-5-23(22)20-49-33-7-6-28(37)34(27)42-33/h4-7,12-16,40H,8-11,17,19-20H2,1-3H3,(H,41,43).
What are the key properties of methyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate?
methyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate has a molecular weight of 672.69 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(12-cyano-3,22-difluoro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(22),2,4,6(24),9(14),10,12,19(23),20-nonaen-20-yl)acetyl]amino]-3-(2-methoxyethoxy)-5-(methylamino)benzoate is sourced from PubChem (CID 166136208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).