13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane

C33H41N9O2 — CID 143319136

About 13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane

13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane (PubChem CID 143319136) has the molecular formula C33H41N9O2 and a molecular weight of 595.75 g/mol. Its IUPAC name is 13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane.

Molecular Properties

• Compound Name: 13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane
• PubChem CID: 143319136
• Molecular Formula: C33H41N9O2
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.34
• IUPAC Name: 13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane
• SMILES: C=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(CC(C)NCC(=O)N1C(C#N)C[C@@H]2CC21)c1nnnn1C.CC
• InChI: InChI=1S/C31H35N9O2.C2H6/c1-17(35-16-28(41)40-24(15-32)12-23-13-27(23)40)14-31(30-36-37-38-39(30)3)25-8-6-19(18(2)33)10-20(25)4-5-21-11-22(29(34)42)7-9-26(21)31;1-2/h6-11,17,23-24,27,35H,2,4-5,12-14,16,33H2,1,3H3,(H2,34,42);1-2H3/t17?,23-,24?,27?,31?;/m1./s1
• InChIKey: DPYVAMJIKLXTQZ-YKADQECTSA-N
• XLogP: 2.58
• TPSA: 168.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane?

The IUPAC name of 13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane (CID 143319136) is 13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane.

What is the SMILES notation for 13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane?

The canonical SMILES for 13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane is C=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(CC(C)NCC(=O)N1C(C#N)C[C@@H]2CC21)c1nnnn1C.CC.

What is the InChIKey of 13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane?

The InChIKey is DPYVAMJIKLXTQZ-YKADQECTSA-N. The full InChI is InChI=1S/C31H35N9O2.C2H6/c1-17(35-16-28(41)40-24(15-32)12-23-13-27(23)40)14-31(30-36-37-38-39(30)3)25-8-6-19(18(2)33)10-20(25)4-5-21-11-22(29(34)42)7-9-26(21)31;1-2/h6-11,17,23-24,27,35H,2,4-5,12-14,16,33H2,1,3H3,(H2,34,42);1-2H3/t17?,23-,24?,27?,31?;/m1./s1.

What are the key properties of 13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane?

13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane has a molecular weight of 595.75 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane is sourced from PubChem (CID 143319136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).