5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine

C41H61N9O2 — CID 143416048

IUPAC5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine
SMILESC=CC1=C(CCCCC)C(CC(NCC(=O)N2C(C#N)CC3C(C)C32)C2CCCCC2)(c2nn[nH]n2)c2ccc(C(N)=O)cc2CC1.C=CN.CC
InChIInChI=1S/C37H50N8O2.C2H5N.C2H6/c1-4-6-8-13-30-24(5-2)14-15-26-18-27(35(39)47)16-17-31(26)37(30,36-41-43-44-42-36)20-32(25-11-9-7-10-12-25)40-22-33(46)45-28(21-38)19-29-23(3)34(29)45;1-2-3;1-2/h5,16-18,23,25,28-29,32,34,40H,2,4,6-15,19-20,22H2,1,3H3,(H2,39,47)(H,41,42,43,44);2H,1,3H2;1-2H3
InChIKeyGVNZXIKJWJDBLL-UHFFFAOYSA-N
MW712.00 g/mol
LogP6.40
Rot. Bonds13

About 5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine

5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine (PubChem CID 143416048) has the molecular formula C41H61N9O2 and a molecular weight of 712.00 g/mol. Its IUPAC name is 5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine.

Molecular Properties

Compound Name5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine
PubChem CID143416048
Molecular FormulaC41H61N9O2
Molecular Weight712.00 g/mol
Exact Mass711.49
IUPAC Name5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine
SMILESC=CC1=C(CCCCC)C(CC(NCC(=O)N2C(C#N)CC3C(C)C32)C2CCCCC2)(c2nn[nH]n2)c2ccc(C(N)=O)cc2CC1.C=CN.CC
InChIInChI=1S/C37H50N8O2.C2H5N.C2H6/c1-4-6-8-13-30-24(5-2)14-15-26-18-27(35(39)47)16-17-31(26)37(30,36-41-43-44-42-36)20-32(25-11-9-7-10-12-25)40-22-33(46)45-28(21-38)19-29-23(3)34(29)45;1-2-3;1-2/h5,16-18,23,25,28-29,32,34,40H,2,4,6-15,19-20,22H2,1,3H3,(H2,39,47)(H,41,42,43,44);2H,1,3H2;1-2H3
InChIKeyGVNZXIKJWJDBLL-UHFFFAOYSA-N
XLogP6.40
TPSA179.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.00
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine?
The IUPAC name of 5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine (CID 143416048) is 5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine.
What is the SMILES notation for 5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine?
The canonical SMILES for 5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine is C=CC1=C(CCCCC)C(CC(NCC(=O)N2C(C#N)CC3C(C)C32)C2CCCCC2)(c2nn[nH]n2)c2ccc(C(N)=O)cc2CC1.C=CN.CC.
What is the InChIKey of 5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine?
The InChIKey is GVNZXIKJWJDBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N8O2.C2H5N.C2H6/c1-4-6-8-13-30-24(5-2)14-15-26-18-27(35(39)47)16-17-31(26)37(30,36-41-43-44-42-36)20-32(25-11-9-7-10-12-25)40-22-33(46)45-28(21-38)19-29-23(3)34(29)45;1-2-3;1-2/h5,16-18,23,25,28-29,32,34,40H,2,4,6-15,19-20,22H2,1,3H3,(H2,39,47)(H,41,42,43,44);2H,1,3H2;1-2H3.
What are the key properties of 5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine?
5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine has a molecular weight of 712.00 g/mol, XLogP of 6.40, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]-2-cyclohexylethyl]-7-ethenyl-6-pentyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;ethane;ethenamine is sourced from PubChem (CID 143416048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).