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

C33H38N8O — CID 70322843

IUPAC2-[2-[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(1H-1,2,4-triazol-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(CCNCC(=C)N1C(C#N)C[C@@H]2CC21)c1ncn[nH]1
InChIInChI=1S/C33H38N8O/c1-20(41-27(17-34)15-26-16-30(26)41)18-37-12-11-33(32-38-19-39-40-32)28-9-7-22(21(2)35-3)13-23(28)5-6-24-14-25(31(42)36-4)8-10-29(24)33/h7-10,13-14,19,26-27,30,35,37H,1-2,5-6,11-12,15-16,18H2,3-4H3,(H,36,42)(H,38,39,40)/t26-,27?,30?,33?/m1/s1
InChIKeyOJUNMNYLLCACFW-GEJIPTSCSA-N
MW562.72 g/mol
LogP3.27
Rot. Bonds10

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

2-[2-[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70322843) has the molecular formula C33H38N8O and a molecular weight of 562.72 g/mol. Its IUPAC name is 2-[2-[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

Compound Name2-[2-[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID70322843
Molecular FormulaC33H38N8O
Molecular Weight562.72 g/mol
Exact Mass562.32
IUPAC Name2-[2-[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(1H-1,2,4-triazol-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(CCNCC(=C)N1C(C#N)C[C@@H]2CC21)c1ncn[nH]1
InChIInChI=1S/C33H38N8O/c1-20(41-27(17-34)15-26-16-30(26)41)18-37-12-11-33(32-38-19-39-40-32)28-9-7-22(21(2)35-3)13-23(28)5-6-24-14-25(31(42)36-4)8-10-29(24)33/h7-10,13-14,19,26-27,30,35,37H,1-2,5-6,11-12,15-16,18H2,3-4H3,(H,36,42)(H,38,39,40)/t26-,27?,30?,33?/m1/s1
InChIKeyOJUNMNYLLCACFW-GEJIPTSCSA-N
XLogP3.27
TPSA121.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.72
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(1H-1,2,4-triazol-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-[2-[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(1H-1,2,4-triazol-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-[2-[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70322843) is 2-[2-[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(1H-1,2,4-triazol-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-[2-[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(1H-1,2,4-triazol-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-[2-[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(1H-1,2,4-triazol-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(CCNCC(=C)N1C(C#N)C[C@@H]2CC21)c1ncn[nH]1.
What is the InChIKey of 2-[2-[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is OJUNMNYLLCACFW-GEJIPTSCSA-N. The full InChI is InChI=1S/C33H38N8O/c1-20(41-27(17-34)15-26-16-30(26)41)18-37-12-11-33(32-38-19-39-40-32)28-9-7-22(21(2)35-3)13-23(28)5-6-24-14-25(31(42)36-4)8-10-29(24)33/h7-10,13-14,19,26-27,30,35,37H,1-2,5-6,11-12,15-16,18H2,3-4H3,(H,36,42)(H,38,39,40)/t26-,27?,30?,33?/m1/s1.
What are the key properties of 2-[2-[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(1H-1,2,4-triazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
2-[2-[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(1H-1,2,4-triazol-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 562.72 g/mol, XLogP of 3.27, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(1H-1,2,4-triazol-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 70322843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).