2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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

C39H44N8O2 — CID 70318711

IUPAC2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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(C[C@@H](C)NCC(=O)N1CCCC1C#N)c1nc(-c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C39H44N8O2/c1-24-8-10-27(11-9-24)36-44-38(46-45-36)39(21-25(2)43-23-35(48)47-18-6-7-32(47)22-40)33-16-14-28(26(3)41-4)19-29(33)12-13-30-20-31(37(49)42-5)15-17-34(30)39/h8-11,14-17,19-20,25,32,41,43H,3,6-7,12-13,18,21,23H2,1-2,4-5H3,(H,42,49)(H,44,45,46)/t25-,32?,39?/m1/s1
InChIKeyYWALIWHSOYWLGJ-KUIDTQMISA-N
MW656.84 g/mol
LogP4.65
Rot. Bonds10

About 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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 70318711) has the molecular formula C39H44N8O2 and a molecular weight of 656.84 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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 CID70318711
Molecular FormulaC39H44N8O2
Molecular Weight656.84 g/mol
Exact Mass656.36
IUPAC Name2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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(C[C@@H](C)NCC(=O)N1CCCC1C#N)c1nc(-c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C39H44N8O2/c1-24-8-10-27(11-9-24)36-44-38(46-45-36)39(21-25(2)43-23-35(48)47-18-6-7-32(47)22-40)33-16-14-28(26(3)41-4)19-29(33)12-13-30-20-31(37(49)42-5)15-17-34(30)39/h8-11,14-17,19-20,25,32,41,43H,3,6-7,12-13,18,21,23H2,1-2,4-5H3,(H,42,49)(H,44,45,46)/t25-,32?,39?/m1/s1
InChIKeyYWALIWHSOYWLGJ-KUIDTQMISA-N
XLogP4.65
TPSA138.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.84
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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 70318711) is 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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(C[C@@H](C)NCC(=O)N1CCCC1C#N)c1nc(-c2ccc(C)cc2)n[nH]1.
What is the InChIKey of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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 YWALIWHSOYWLGJ-KUIDTQMISA-N. The full InChI is InChI=1S/C39H44N8O2/c1-24-8-10-27(11-9-24)36-44-38(46-45-36)39(21-25(2)43-23-35(48)47-18-6-7-32(47)22-40)33-16-14-28(26(3)41-4)19-29(33)12-13-30-20-31(37(49)42-5)15-17-34(30)39/h8-11,14-17,19-20,25,32,41,43H,3,6-7,12-13,18,21,23H2,1-2,4-5H3,(H,42,49)(H,44,45,46)/t25-,32?,39?/m1/s1.
What are the key properties of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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 656.84 g/mol, XLogP of 4.65, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-[3-(4-methylphenyl)-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 70318711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).