2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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

C34H41N9O2 — CID 143415910

IUPAC2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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](C)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)c1nn[nH]n1)N(C)C
InChIInChI=1S/C34H41N9O2/c1-20(36-19-31(44)43-27(18-35)15-26-16-30(26)43)17-34(33-37-39-40-38-33)28-11-9-22(21(2)41(3)4)13-23(28)7-8-24-14-25(10-12-29(24)34)32(45)42(5)6/h9-14,20,26-27,30,36H,2,7-8,15-17,19H2,1,3-6H3,(H,37,38,39,40)/t20-,26-,27?,30+,34?/m1/s1
InChIKeyXQVPNILREXCLBY-VIHJUBLCSA-N
MW607.76 g/mol
LogP2.75
Rot. Bonds9

About 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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 143415910) has the molecular formula C34H41N9O2 and a molecular weight of 607.76 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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 CID143415910
Molecular FormulaC34H41N9O2
Molecular Weight607.76 g/mol
Exact Mass607.34
IUPAC Name2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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](C)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)c1nn[nH]n1)N(C)C
InChIInChI=1S/C34H41N9O2/c1-20(36-19-31(44)43-27(18-35)15-26-16-30(26)43)17-34(33-37-39-40-38-33)28-11-9-22(21(2)41(3)4)13-23(28)7-8-24-14-25(10-12-29(24)34)32(45)42(5)6/h9-14,20,26-27,30,36H,2,7-8,15-17,19H2,1,3-6H3,(H,37,38,39,40)/t20-,26-,27?,30+,34?/m1/s1
InChIKeyXQVPNILREXCLBY-VIHJUBLCSA-N
XLogP2.75
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.76
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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 143415910) is 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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](C)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21)c1nn[nH]n1)N(C)C.
What is the InChIKey of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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 XQVPNILREXCLBY-VIHJUBLCSA-N. The full InChI is InChI=1S/C34H41N9O2/c1-20(36-19-31(44)43-27(18-35)15-26-16-30(26)43)17-34(33-37-39-40-38-33)28-11-9-22(21(2)41(3)4)13-23(28)7-8-24-14-25(10-12-29(24)34)32(45)42(5)6/h9-14,20,26-27,30,36H,2,7-8,15-17,19H2,1,3-6H3,(H,37,38,39,40)/t20-,26-,27?,30+,34?/m1/s1.
What are the key properties of 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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 607.76 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-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 143415910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).