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

C34H42N8O — CID 70321398

IUPAC2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(5-methyl-1H-1,2,4-triazol-3-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(=C)N1CCCC1C#N)c1n[nH]c(C)n1
InChIInChI=1S/C34H42N8O/c1-21(38-20-22(2)42-15-7-8-29(42)19-35)18-34(33-39-24(4)40-41-33)30-13-11-25(23(3)36-5)16-26(30)9-10-27-17-28(32(43)37-6)12-14-31(27)34/h11-14,16-17,21,29,36,38H,2-3,7-10,15,18,20H2,1,4-6H3,(H,37,43)(H,39,40,41)/t21-,29?,34?/m0/s1
InChIKeyLVAYBRSKGBUGNN-NRJFXQCYSA-N
MW578.77 g/mol
LogP3.97
Rot. Bonds10

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

2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70321398) has the molecular formula C34H42N8O and a molecular weight of 578.77 g/mol. Its IUPAC name is 2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID70321398
Molecular FormulaC34H42N8O
Molecular Weight578.77 g/mol
Exact Mass578.35
IUPAC Name2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(5-methyl-1H-1,2,4-triazol-3-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(=C)N1CCCC1C#N)c1n[nH]c(C)n1
InChIInChI=1S/C34H42N8O/c1-21(38-20-22(2)42-15-7-8-29(42)19-35)18-34(33-39-24(4)40-41-33)30-13-11-25(23(3)36-5)16-26(30)9-10-27-17-28(32(43)37-6)12-14-31(27)34/h11-14,16-17,21,29,36,38H,2-3,7-10,15,18,20H2,1,4-6H3,(H,37,43)(H,39,40,41)/t21-,29?,34?/m0/s1
InChIKeyLVAYBRSKGBUGNN-NRJFXQCYSA-N
XLogP3.97
TPSA121.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.77
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(5-methyl-1H-1,2,4-triazol-3-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-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The IUPAC name of 2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70321398) is 2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(5-methyl-1H-1,2,4-triazol-3-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-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The canonical SMILES for 2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(5-methyl-1H-1,2,4-triazol-3-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(=C)N1CCCC1C#N)c1n[nH]c(C)n1.
What is the InChIKey of 2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is LVAYBRSKGBUGNN-NRJFXQCYSA-N. The full InChI is InChI=1S/C34H42N8O/c1-21(38-20-22(2)42-15-7-8-29(42)19-35)18-34(33-39-24(4)40-41-33)30-13-11-25(23(3)36-5)16-26(30)9-10-27-17-28(32(43)37-6)12-14-31(27)34/h11-14,16-17,21,29,36,38H,2-3,7-10,15,18,20H2,1,4-6H3,(H,37,43)(H,39,40,41)/t21-,29?,34?/m0/s1.
What are the key properties of 2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 578.77 g/mol, XLogP of 3.97, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N-methyl-13-[1-(methylamino)ethenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 70321398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).