2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-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

C39H49N9O — CID 143416085

About 2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-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-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-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 143416085) has the molecular formula C39H49N9O and a molecular weight of 659.88 g/mol. Its IUPAC name is 2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-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 Name: 2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-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: 143416085
• Molecular Formula: C39H49N9O
• Molecular Weight: 659.88 g/mol
• Exact Mass: 659.41
• IUPAC Name: 2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-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
• SMILES: C=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(CC1(NCC(=C)N2C(C#N)C[C@@H]3[C@H](C)[C@@H]32)CCCC1)c1nn[nH]n1)N(C)C
• InChI: InChI=1S/C39H49N9O/c1-24(48-31(21-40)20-32-25(2)35(32)48)22-41-38(16-8-9-17-38)23-39(37-42-44-45-43-37)33-14-12-27(26(3)46(4)5)18-28(33)10-11-29-19-30(13-15-34(29)39)36(49)47(6)7/h12-15,18-19,25,31-32,35,41H,1,3,8-11,16-17,20,22-23H2,2,4-7H3,(H,42,43,44,45)/t25-,31?,32+,35-,39?/m0/s1
• InChIKey: VXUZMTBGILGDSI-QCIONQBRSA-N
• XLogP: 4.91
• TPSA: 117.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.88
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-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-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-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 143416085) is 2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-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-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-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-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-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(CC1(NCC(=C)N2C(C#N)C[C@@H]3[C@H](C)[C@@H]32)CCCC1)c1nn[nH]n1)N(C)C.

What is the InChIKey of 2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-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 VXUZMTBGILGDSI-QCIONQBRSA-N. The full InChI is InChI=1S/C39H49N9O/c1-24(48-31(21-40)20-32-25(2)35(32)48)22-41-38(16-8-9-17-38)23-39(37-42-44-45-43-37)33-14-12-27(26(3)46(4)5)18-28(33)10-11-29-19-30(13-15-34(29)39)36(49)47(6)7/h12-15,18-19,25,31-32,35,41H,1,3,8-11,16-17,20,22-23H2,2,4-7H3,(H,42,43,44,45)/t25-,31?,32+,35-,39?/m0/s1.

What are the key properties of 2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-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-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-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 659.88 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(1S,5R,6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]cyclopentyl]methyl]-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 143416085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).