2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine

C45H57N9O2 — CID 143415981

IUPAC2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine
SMILESC=C(C)NCCC.CCNC(=O)c1ccc2c(c1)CCC1=C(C=CC=CC1)C2(C[C@@H](Cc1ccc(C)cc1)NCC(=O)N1C(C#N)CC2C1[C@H]2C)c1nn[nH]n1
InChIInChI=1S/C39H44N8O2.C6H13N/c1-4-41-37(49)29-16-17-34-28(19-29)15-14-27-8-6-5-7-9-33(27)39(34,38-43-45-46-44-38)21-30(18-26-12-10-24(2)11-13-26)42-23-35(48)47-31(22-40)20-32-25(3)36(32)47;1-4-5-7-6(2)3/h5-7,9-13,16-17,19,25,30-32,36,42H,4,8,14-15,18,20-21,23H2,1-3H3,(H,41,49)(H,43,44,45,46);7H,2,4-5H2,1,3H3/t25-,30+,31?,32?,36?,39?;/m0./s1
InChIKeyKZIIYXUJLNKDNG-YBORJDEESA-N
MW756.01 g/mol
LogP6.17
Rot. Bonds13

About 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine

2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine (PubChem CID 143415981) has the molecular formula C45H57N9O2 and a molecular weight of 756.01 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine.

Molecular Properties

Compound Name2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine
PubChem CID143415981
Molecular FormulaC45H57N9O2
Molecular Weight756.01 g/mol
Exact Mass755.46
IUPAC Name2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine
SMILESC=C(C)NCCC.CCNC(=O)c1ccc2c(c1)CCC1=C(C=CC=CC1)C2(C[C@@H](Cc1ccc(C)cc1)NCC(=O)N1C(C#N)CC2C1[C@H]2C)c1nn[nH]n1
InChIInChI=1S/C39H44N8O2.C6H13N/c1-4-41-37(49)29-16-17-34-28(19-29)15-14-27-8-6-5-7-9-33(27)39(34,38-43-45-46-44-38)21-30(18-26-12-10-24(2)11-13-26)42-23-35(48)47-31(22-40)20-32-25(3)36(32)47;1-4-5-7-6(2)3/h5-7,9-13,16-17,19,25,30-32,36,42H,4,8,14-15,18,20-21,23H2,1-3H3,(H,41,49)(H,43,44,45,46);7H,2,4-5H2,1,3H3/t25-,30+,31?,32?,36?,39?;/m0./s1
InChIKeyKZIIYXUJLNKDNG-YBORJDEESA-N
XLogP6.17
TPSA151.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.01
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine?
The IUPAC name of 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine (CID 143415981) is 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine.
What is the SMILES notation for 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine?
The canonical SMILES for 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine is C=C(C)NCCC.CCNC(=O)c1ccc2c(c1)CCC1=C(C=CC=CC1)C2(C[C@@H](Cc1ccc(C)cc1)NCC(=O)N1C(C#N)CC2C1[C@H]2C)c1nn[nH]n1.
What is the InChIKey of 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine?
The InChIKey is KZIIYXUJLNKDNG-YBORJDEESA-N. The full InChI is InChI=1S/C39H44N8O2.C6H13N/c1-4-41-37(49)29-16-17-34-28(19-29)15-14-27-8-6-5-7-9-33(27)39(34,38-43-45-46-44-38)21-30(18-26-12-10-24(2)11-13-26)42-23-35(48)47-31(22-40)20-32-25(3)36(32)47;1-4-5-7-6(2)3/h5-7,9-13,16-17,19,25,30-32,36,42H,4,8,14-15,18,20-21,23H2,1-3H3,(H,41,49)(H,43,44,45,46);7H,2,4-5H2,1,3H3/t25-,30+,31?,32?,36?,39?;/m0./s1.
What are the key properties of 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine?
2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine has a molecular weight of 756.01 g/mol, XLogP of 6.17, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]-N-ethyl-2-(2H-tetrazol-5-yl)tricyclo[9.5.0.03,8]hexadeca-1(11),3(8),4,6,13,15-hexaene-6-carboxamide;N-prop-1-en-2-ylpropan-1-amine is sourced from PubChem (CID 143415981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).