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

C36H45N7O3 — CID 70322065

IUPAC2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@H](C)NCC(=C)N1CCCC1C#N)c1nc(=O)on1C)N(C)C
InChIInChI=1S/C36H45N7O3/c1-23(38-22-24(2)43-17-9-10-30(43)21-37)20-36(34-39-35(45)46-42(34)8)31-15-13-26(25(3)40(4)5)18-27(31)11-12-28-19-29(14-16-32(28)36)33(44)41(6)7/h13-16,18-19,23,30,38H,2-3,9-12,17,20,22H2,1,4-8H3/t23-,30?,36?/m0/s1
InChIKeyQXJOPCAUPUVOAL-DKKWHYIWSA-N
MW623.80 g/mol
LogP3.91
Rot. Bonds10

About 2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-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]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70322065) has the molecular formula C36H45N7O3 and a molecular weight of 623.80 g/mol. Its IUPAC name is 2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-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]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID70322065
Molecular FormulaC36H45N7O3
Molecular Weight623.80 g/mol
Exact Mass623.36
IUPAC Name2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@H](C)NCC(=C)N1CCCC1C#N)c1nc(=O)on1C)N(C)C
InChIInChI=1S/C36H45N7O3/c1-23(38-22-24(2)43-17-9-10-30(43)21-37)20-36(34-39-35(45)46-42(34)8)31-15-13-26(25(3)40(4)5)18-27(31)11-12-28-19-29(14-16-32(28)36)33(44)41(6)7/h13-16,18-19,23,30,38H,2-3,9-12,17,20,22H2,1,4-8H3/t23-,30?,36?/m0/s1
InChIKeyQXJOPCAUPUVOAL-DKKWHYIWSA-N
XLogP3.91
TPSA110.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-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]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-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]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70322065) is 2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-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]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-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]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is C=C(c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@H](C)NCC(=C)N1CCCC1C#N)c1nc(=O)on1C)N(C)C.
What is the InChIKey of 2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is QXJOPCAUPUVOAL-DKKWHYIWSA-N. The full InChI is InChI=1S/C36H45N7O3/c1-23(38-22-24(2)43-17-9-10-30(43)21-37)20-36(34-39-35(45)46-42(34)8)31-15-13-26(25(3)40(4)5)18-27(31)11-12-28-19-29(14-16-32(28)36)33(44)41(6)7/h13-16,18-19,23,30,38H,2-3,9-12,17,20,22H2,1,4-8H3/t23-,30?,36?/m0/s1.
What are the key properties of 2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-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]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-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 623.80 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-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 70322065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).