2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine

C36H51N7O2 — CID 143319504

IUPAC2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine
SMILESC=CN(C)C.CC(C)/N=C(\N)C1(CC(C)NCC(=O)N2CCCC2C#N)c2ccccc2CCc2cc(C(=O)N(C)C)ccc21
InChIInChI=1S/C32H42N6O2.C4H9N/c1-21(2)36-31(34)32(18-22(3)35-20-29(39)38-16-8-10-26(38)19-33)27-11-7-6-9-23(27)12-13-24-17-25(14-15-28(24)32)30(40)37(4)5;1-4-5(2)3/h6-7,9,11,14-15,17,21-22,26,35H,8,10,12-13,16,18,20H2,1-5H3,(H2,34,36);4H,1H2,2-3H3
InChIKeyOKICGROYUKGELA-UHFFFAOYSA-N
MW613.85 g/mol
LogP4.11
Rot. Bonds9

About 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine

2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine (PubChem CID 143319504) has the molecular formula C36H51N7O2 and a molecular weight of 613.85 g/mol. Its IUPAC name is 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine.

Molecular Properties

Compound Name2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine
PubChem CID143319504
Molecular FormulaC36H51N7O2
Molecular Weight613.85 g/mol
Exact Mass613.41
IUPAC Name2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine
SMILESC=CN(C)C.CC(C)/N=C(\N)C1(CC(C)NCC(=O)N2CCCC2C#N)c2ccccc2CCc2cc(C(=O)N(C)C)ccc21
InChIInChI=1S/C32H42N6O2.C4H9N/c1-21(2)36-31(34)32(18-22(3)35-20-29(39)38-16-8-10-26(38)19-33)27-11-7-6-9-23(27)12-13-24-17-25(14-15-28(24)32)30(40)37(4)5;1-4-5(2)3/h6-7,9,11,14-15,17,21-22,26,35H,8,10,12-13,16,18,20H2,1-5H3,(H2,34,36);4H,1H2,2-3H3
InChIKeyOKICGROYUKGELA-UHFFFAOYSA-N
XLogP4.11
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.85
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine?
The IUPAC name of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine (CID 143319504) is 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine.
What is the SMILES notation for 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine?
The canonical SMILES for 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine is C=CN(C)C.CC(C)/N=C(\N)C1(CC(C)NCC(=O)N2CCCC2C#N)c2ccccc2CCc2cc(C(=O)N(C)C)ccc21.
What is the InChIKey of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine?
The InChIKey is OKICGROYUKGELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O2.C4H9N/c1-21(2)36-31(34)32(18-22(3)35-20-29(39)38-16-8-10-26(38)19-33)27-11-7-6-9-23(27)12-13-24-17-25(14-15-28(24)32)30(40)37(4)5;1-4-5(2)3/h6-7,9,11,14-15,17,21-22,26,35H,8,10,12-13,16,18,20H2,1-5H3,(H2,34,36);4H,1H2,2-3H3.
What are the key properties of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine?
2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine has a molecular weight of 613.85 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-N,N-dimethyl-2-(N'-propan-2-ylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxamide;N,N-dimethylethenamine is sourced from PubChem (CID 143319504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).