6-[(1Z,3Z)-5-amino-3-ethylidenehexa-1,5-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide

C32H39N7O3 — CID 143318863

About 6-[(1Z,3Z)-5-amino-3-ethylidenehexa-1,5-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide

6-[(1Z,3Z)-5-amino-3-ethylidenehexa-1,5-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide (PubChem CID 143318863) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is 6-[(1Z,3Z)-5-amino-3-ethylidenehexa-1,5-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(1Z,3Z)-5-amino-3-ethylidenehexa-1,5-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide
• PubChem CID: 143318863
• Molecular Formula: C32H39N7O3
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.31
• IUPAC Name: 6-[(1Z,3Z)-5-amino-3-ethylidenehexa-1,5-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide
• SMILES: C=C(N)CC(/C=C\C1=CCCc2cc(C(N)=O)ccc2C1(CCNCC(=O)N1CCCC1C#N)c1nnc(C)o1)=C/C
• InChI: InChI=1S/C32H39N7O3/c1-4-23(17-21(2)34)10-12-26-8-5-7-24-18-25(30(35)41)11-13-28(24)32(26,31-38-37-22(3)42-31)14-15-36-20-29(40)39-16-6-9-27(39)19-33/h4,8,10-13,18,27,36H,2,5-7,9,14-17,20,34H2,1,3H3,(H2,35,41)/b12-10-,23-4+
• InChIKey: QDBJWBLVNSYAIA-QLVRXIGRSA-N
• XLogP: 3.49
• TPSA: 164.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	3.49
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1Z,3Z)-5-amino-3-ethylidenehexa-1,5-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide?

The IUPAC name of 6-[(1Z,3Z)-5-amino-3-ethylidenehexa-1,5-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide (CID 143318863) is 6-[(1Z,3Z)-5-amino-3-ethylidenehexa-1,5-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide.

What is the SMILES notation for 6-[(1Z,3Z)-5-amino-3-ethylidenehexa-1,5-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide?

The canonical SMILES for 6-[(1Z,3Z)-5-amino-3-ethylidenehexa-1,5-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide is C=C(N)CC(/C=C\C1=CCCc2cc(C(N)=O)ccc2C1(CCNCC(=O)N1CCCC1C#N)c1nnc(C)o1)=C/C.

What is the InChIKey of 6-[(1Z,3Z)-5-amino-3-ethylidenehexa-1,5-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide?

The InChIKey is QDBJWBLVNSYAIA-QLVRXIGRSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-4-23(17-21(2)34)10-12-26-8-5-7-24-18-25(30(35)41)11-13-28(24)32(26,31-38-37-22(3)42-31)14-15-36-20-29(40)39-16-6-9-27(39)19-33/h4,8,10-13,18,27,36H,2,5-7,9,14-17,20,34H2,1,3H3,(H2,35,41)/b12-10-,23-4+.

What are the key properties of 6-[(1Z,3Z)-5-amino-3-ethylidenehexa-1,5-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide?

6-[(1Z,3Z)-5-amino-3-ethylidenehexa-1,5-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 3.49, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1Z,3Z)-5-amino-3-ethylidenehexa-1,5-dienyl]-5-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide is sourced from PubChem (CID 143318863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).