2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline

C40H51N9O2 — CID 143318696

IUPAC2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline
SMILESC=C(NN)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(C[C@@H](C)NCC(=O)N1C(C#N)CC2C(C)C21)/C(N)=N/C.CNc1ccc(C)cc1
InChIInChI=1S/C32H40N8O2.C8H11N/c1-17(38-16-28(41)40-24(15-33)13-25-18(2)29(25)40)14-32(31(35)37-4)26-9-7-20(19(3)39-36)11-21(26)5-6-22-12-23(30(34)42)8-10-27(22)32;1-7-3-5-8(9-2)6-4-7/h7-12,17-18,24-25,29,38-39H,3,5-6,13-14,16,36H2,1-2,4H3,(H2,34,42)(H2,35,37);3-6,9H,1-2H3/t17-,18?,24?,25?,29?,32?;/m1./s1
InChIKeyJRVMZCGRQRFYOL-WMEFUWDBSA-N
MW689.91 g/mol
LogP3.76
Rot. Bonds10

About 2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline

2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline (PubChem CID 143318696) has the molecular formula C40H51N9O2 and a molecular weight of 689.91 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline.

Molecular Properties

Compound Name2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline
PubChem CID143318696
Molecular FormulaC40H51N9O2
Molecular Weight689.91 g/mol
Exact Mass689.42
IUPAC Name2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline
SMILESC=C(NN)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(C[C@@H](C)NCC(=O)N1C(C#N)CC2C(C)C21)/C(N)=N/C.CNc1ccc(C)cc1
InChIInChI=1S/C32H40N8O2.C8H11N/c1-17(38-16-28(41)40-24(15-33)13-25-18(2)29(25)40)14-32(31(35)37-4)26-9-7-20(19(3)39-36)11-21(26)5-6-22-12-23(30(34)42)8-10-27(22)32;1-7-3-5-8(9-2)6-4-7/h7-12,17-18,24-25,29,38-39H,3,5-6,13-14,16,36H2,1-2,4H3,(H2,34,42)(H2,35,37);3-6,9H,1-2H3/t17-,18?,24?,25?,29?,32?;/m1./s1
InChIKeyJRVMZCGRQRFYOL-WMEFUWDBSA-N
XLogP3.76
TPSA187.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.91
LogP ≤ 53.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline?
The IUPAC name of 2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline (CID 143318696) is 2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline.
What is the SMILES notation for 2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline?
The canonical SMILES for 2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline is C=C(NN)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(C[C@@H](C)NCC(=O)N1C(C#N)CC2C(C)C21)/C(N)=N/C.CNc1ccc(C)cc1.
What is the InChIKey of 2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline?
The InChIKey is JRVMZCGRQRFYOL-WMEFUWDBSA-N. The full InChI is InChI=1S/C32H40N8O2.C8H11N/c1-17(38-16-28(41)40-24(15-33)13-25-18(2)29(25)40)14-32(31(35)37-4)26-9-7-20(19(3)39-36)11-21(26)5-6-22-12-23(30(34)42)8-10-27(22)32;1-7-3-5-8(9-2)6-4-7/h7-12,17-18,24-25,29,38-39H,3,5-6,13-14,16,36H2,1-2,4H3,(H2,34,42)(H2,35,37);3-6,9H,1-2H3/t17-,18?,24?,25?,29?,32?;/m1./s1.
What are the key properties of 2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline?
2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline has a molecular weight of 689.91 g/mol, XLogP of 3.76, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]amino]propyl]-13-(1-hydrazinylethenyl)-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;N,4-dimethylaniline is sourced from PubChem (CID 143318696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).