2-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C36H43N9O — CID 70319296

IUPAC2-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-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(NC)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(CC1(NCC(=C)N2C(C#N)C[C@@H]3C[C@@H]32)CCCC1)c1nn[nH]n1
InChIInChI=1S/C36H43N9O/c1-22(45-29(19-37)17-28-18-32(28)45)20-40-35(13-5-6-14-35)21-36(34-41-43-44-42-34)30-11-9-24(23(2)38-3)15-25(30)7-8-26-16-27(33(46)39-4)10-12-31(26)36/h9-12,15-16,28-29,32,38,40H,1-2,5-8,13-14,17-18,20-21H2,3-4H3,(H,39,46)(H,41,42,43,44)/t28-,29?,32+,36?/m1/s1
InChIKeyXEPUEOQXTGNVBS-VIPUUCDVSA-N
MW617.80 g/mol
LogP3.97
Rot. Bonds10

About 2-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

2-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-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 70319296) has the molecular formula C36H43N9O and a molecular weight of 617.80 g/mol. Its IUPAC name is 2-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-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-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID70319296
Molecular FormulaC36H43N9O
Molecular Weight617.80 g/mol
Exact Mass617.36
IUPAC Name2-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-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(NC)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(CC1(NCC(=C)N2C(C#N)C[C@@H]3C[C@@H]32)CCCC1)c1nn[nH]n1
InChIInChI=1S/C36H43N9O/c1-22(45-29(19-37)17-28-18-32(28)45)20-40-35(13-5-6-14-35)21-36(34-41-43-44-42-34)30-11-9-24(23(2)38-3)15-25(30)7-8-26-16-27(33(46)39-4)10-12-31(26)36/h9-12,15-16,28-29,32,38,40H,1-2,5-8,13-14,17-18,20-21H2,3-4H3,(H,39,46)(H,41,42,43,44)/t28-,29?,32+,36?/m1/s1
InChIKeyXEPUEOQXTGNVBS-VIPUUCDVSA-N
XLogP3.97
TPSA134.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.80
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-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-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-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-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70319296) is 2-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-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-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-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-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-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(NC)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(CC1(NCC(=C)N2C(C#N)C[C@@H]3C[C@@H]32)CCCC1)c1nn[nH]n1.
What is the InChIKey of 2-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-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 XEPUEOQXTGNVBS-VIPUUCDVSA-N. The full InChI is InChI=1S/C36H43N9O/c1-22(45-29(19-37)17-28-18-32(28)45)20-40-35(13-5-6-14-35)21-36(34-41-43-44-42-34)30-11-9-24(23(2)38-3)15-25(30)7-8-26-16-27(33(46)39-4)10-12-31(26)36/h9-12,15-16,28-29,32,38,40H,1-2,5-8,13-14,17-18,20-21H2,3-4H3,(H,39,46)(H,41,42,43,44)/t28-,29?,32+,36?/m1/s1.
What are the key properties of 2-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
2-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-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 617.80 g/mol, XLogP of 3.97, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-N-methyl-13-[1-(methylamino)ethenyl]-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 70319296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).