(7Z)-5-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N,8-dimethyl-7-[6-(methylamino)-3-methylidenehexyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-9,10-dihydro-6H-benzo[8]annulene-2-carboxamide;ethane;ethene;propane

C44H71N7O2 — CID 143415930

About (7Z)-5-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N,8-dimethyl-7-[6-(methylamino)-3-methylidenehexyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-9,10-dihydro-6H-benzo[8]annulene-2-carboxamide;ethane;ethene;propane

(7Z)-5-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N,8-dimethyl-7-[6-(methylamino)-3-methylidenehexyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-9,10-dihydro-6H-benzo[8]annulene-2-carboxamide;ethane;ethene;propane (PubChem CID 143415930) has the molecular formula C44H71N7O2 and a molecular weight of 730.10 g/mol. Its IUPAC name is (7Z)-5-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N,8-dimethyl-7-[6-(methylamino)-3-methylidenehexyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-9,10-dihydro-6H-benzo[8]annulene-2-carboxamide;ethane;ethene;propane.

Molecular Properties

• Compound Name: (7Z)-5-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N,8-dimethyl-7-[6-(methylamino)-3-methylidenehexyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-9,10-dihydro-6H-benzo[8]annulene-2-carboxamide;ethane;ethene;propane
• PubChem CID: 143415930
• Molecular Formula: C44H71N7O2
• Molecular Weight: 730.10 g/mol
• Exact Mass: 729.57
• IUPAC Name: (7Z)-5-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N,8-dimethyl-7-[6-(methylamino)-3-methylidenehexyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-9,10-dihydro-6H-benzo[8]annulene-2-carboxamide;ethane;ethene;propane
• SMILES: C=C.C=C(CCCNC)CC/C1=C(\C)CCc2cc(C(=O)NC)ccc2C(C[C@@H](C)NCC(=C)N2CCCC2C#N)(c2nnc(C)o2)C1.CC.CCC
• InChI: InChI=1S/C37H53N7O2.C3H8.C2H6.C2H4/c1-25(10-8-18-39-6)12-14-32-22-37(36-43-42-29(5)46-36,21-27(3)41-24-28(4)44-19-9-11-33(44)23-38)34-17-16-31(35(45)40-7)20-30(34)15-13-26(32)2;1-3-2;2*1-2/h16-17,20,27,33,39,41H,1,4,8-15,18-19,21-22,24H2,2-3,5-7H3,(H,40,45);3H2,1-2H3;1-2H3;1-2H2/b32-26-;;;/t27-,33?,37?;;;/m1.../s1
• InChIKey: SWNIKGYIOKMBTD-LDCQRGJSSA-N
• XLogP: 9.13
• TPSA: 119.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.10
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7Z)-5-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N,8-dimethyl-7-[6-(methylamino)-3-methylidenehexyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-9,10-dihydro-6H-benzo[8]annulene-2-carboxamide;ethane;ethene;propane?

The IUPAC name of (7Z)-5-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N,8-dimethyl-7-[6-(methylamino)-3-methylidenehexyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-9,10-dihydro-6H-benzo[8]annulene-2-carboxamide;ethane;ethene;propane (CID 143415930) is (7Z)-5-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N,8-dimethyl-7-[6-(methylamino)-3-methylidenehexyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-9,10-dihydro-6H-benzo[8]annulene-2-carboxamide;ethane;ethene;propane.

What is the SMILES notation for (7Z)-5-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N,8-dimethyl-7-[6-(methylamino)-3-methylidenehexyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-9,10-dihydro-6H-benzo[8]annulene-2-carboxamide;ethane;ethene;propane?

The canonical SMILES for (7Z)-5-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N,8-dimethyl-7-[6-(methylamino)-3-methylidenehexyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-9,10-dihydro-6H-benzo[8]annulene-2-carboxamide;ethane;ethene;propane is C=C.C=C(CCCNC)CC/C1=C(\C)CCc2cc(C(=O)NC)ccc2C(C[C@@H](C)NCC(=C)N2CCCC2C#N)(c2nnc(C)o2)C1.CC.CCC.

What is the InChIKey of (7Z)-5-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N,8-dimethyl-7-[6-(methylamino)-3-methylidenehexyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-9,10-dihydro-6H-benzo[8]annulene-2-carboxamide;ethane;ethene;propane?

The InChIKey is SWNIKGYIOKMBTD-LDCQRGJSSA-N. The full InChI is InChI=1S/C37H53N7O2.C3H8.C2H6.C2H4/c1-25(10-8-18-39-6)12-14-32-22-37(36-43-42-29(5)46-36,21-27(3)41-24-28(4)44-19-9-11-33(44)23-38)34-17-16-31(35(45)40-7)20-30(34)15-13-26(32)2;1-3-2;2*1-2/h16-17,20,27,33,39,41H,1,4,8-15,18-19,21-22,24H2,2-3,5-7H3,(H,40,45);3H2,1-2H3;1-2H3;1-2H2/b32-26-;;;/t27-,33?,37?;;;/m1.../s1.

What are the key properties of (7Z)-5-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N,8-dimethyl-7-[6-(methylamino)-3-methylidenehexyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-9,10-dihydro-6H-benzo[8]annulene-2-carboxamide;ethane;ethene;propane?

(7Z)-5-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N,8-dimethyl-7-[6-(methylamino)-3-methylidenehexyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-9,10-dihydro-6H-benzo[8]annulene-2-carboxamide;ethane;ethene;propane has a molecular weight of 730.10 g/mol, XLogP of 9.13, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-5-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-N,8-dimethyl-7-[6-(methylamino)-3-methylidenehexyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-9,10-dihydro-6H-benzo[8]annulene-2-carboxamide;ethane;ethene;propane is sourced from PubChem (CID 143415930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).