2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C39H47N9O2 — CID 143416043

IUPAC2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@@H](NCC(=O)N1C(C#N)C2[C@H]3[C@@H]1[C@@]23C)C1CCCC1)c1nn[nH]n1)N(C)C
InChIInChI=1S/C39H47N9O2/c1-22(46(3)4)24-13-15-28-25(17-24)11-12-26-18-27(36(50)47(5)6)14-16-29(26)39(28,37-42-44-45-43-37)19-30(23-9-7-8-10-23)41-21-32(49)48-31(20-40)33-34-35(48)38(33,34)2/h13-18,23,30-31,33-35,41H,1,7-12,19,21H2,2-6H3,(H,42,43,44,45)/t30-,31?,33?,34+,35-,38+,39?/m1/s1
InChIKeyFPUGVWHEJRWJPD-ZRJIWILESA-N
MW673.87 g/mol
LogP3.77
Rot. Bonds10

About 2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 143416043) has the molecular formula C39H47N9O2 and a molecular weight of 673.87 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

Compound Name2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID143416043
Molecular FormulaC39H47N9O2
Molecular Weight673.87 g/mol
Exact Mass673.39
IUPAC Name2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@@H](NCC(=O)N1C(C#N)C2[C@H]3[C@@H]1[C@@]23C)C1CCCC1)c1nn[nH]n1)N(C)C
InChIInChI=1S/C39H47N9O2/c1-22(46(3)4)24-13-15-28-25(17-24)11-12-26-18-27(36(50)47(5)6)14-16-29(26)39(28,37-42-44-45-43-37)19-30(23-9-7-8-10-23)41-21-32(49)48-31(20-40)33-34-35(48)38(33,34)2/h13-18,23,30-31,33-35,41H,1,7-12,19,21H2,2-6H3,(H,42,43,44,45)/t30-,31?,33?,34+,35-,38+,39?/m1/s1
InChIKeyFPUGVWHEJRWJPD-ZRJIWILESA-N
XLogP3.77
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.87
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The IUPAC name of 2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 143416043) is 2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.
What is the SMILES notation for 2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The canonical SMILES for 2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is C=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@@H](NCC(=O)N1C(C#N)C2[C@H]3[C@@H]1[C@@]23C)C1CCCC1)c1nn[nH]n1)N(C)C.
What is the InChIKey of 2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is FPUGVWHEJRWJPD-ZRJIWILESA-N. The full InChI is InChI=1S/C39H47N9O2/c1-22(46(3)4)24-13-15-28-25(17-24)11-12-26-18-27(36(50)47(5)6)14-16-29(26)39(28,37-42-44-45-43-37)19-30(23-9-7-8-10-23)41-21-32(49)48-31(20-40)33-34-35(48)38(33,34)2/h13-18,23,30-31,33-35,41H,1,7-12,19,21H2,2-6H3,(H,42,43,44,45)/t30-,31?,33?,34+,35-,38+,39?/m1/s1.
What are the key properties of 2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 673.87 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[2-[(1R,2R,6R)-4-cyano-1-methyl-3-azatricyclo[3.1.0.02,6]hexan-3-yl]-2-oxoethyl]amino]-2-cyclopentylethyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 143416043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).