5-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-N,N-dimethyl-6-[(Z)-prop-1-enyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide

C35H47N9O2 — CID 70321687

About 5-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-N,N-dimethyl-6-[(Z)-prop-1-enyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide

5-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-N,N-dimethyl-6-[(Z)-prop-1-enyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide (PubChem CID 70321687) has the molecular formula C35H47N9O2 and a molecular weight of 625.82 g/mol. Its IUPAC name is 5-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-N,N-dimethyl-6-[(Z)-prop-1-enyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-N,N-dimethyl-6-[(Z)-prop-1-enyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide
• PubChem CID: 70321687
• Molecular Formula: C35H47N9O2
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.39
• IUPAC Name: 5-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-N,N-dimethyl-6-[(Z)-prop-1-enyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide
• SMILES: C=C(CNCCC1(c2nn[nH]n2)C(/C=C\C)=C(/C=C/C(=O)N(C)C)CCc2cc(C(=O)N(C)C)ccc21)N1C(C#N)C[C@H](C)C1C
• InChI: InChI=1S/C35H47N9O2/c1-9-10-30-26(14-16-32(45)42(5)6)11-12-27-20-28(33(46)43(7)8)13-15-31(27)35(30,34-38-40-41-39-34)17-18-37-22-24(3)44-25(4)23(2)19-29(44)21-36/h9-10,13-16,20,23,25,29,37H,3,11-12,17-19,22H2,1-2,4-8H3,(H,38,39,40,41)/b10-9-,16-14+/t23-,25?,29?,35?/m0/s1
• InChIKey: GHJPJUJEGJSUNE-REFJKLPUSA-N
• XLogP: 3.77
• TPSA: 134.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-N,N-dimethyl-6-[(Z)-prop-1-enyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide?

The IUPAC name of 5-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-N,N-dimethyl-6-[(Z)-prop-1-enyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide (CID 70321687) is 5-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-N,N-dimethyl-6-[(Z)-prop-1-enyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide.

What is the SMILES notation for 5-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-N,N-dimethyl-6-[(Z)-prop-1-enyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide?

The canonical SMILES for 5-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-N,N-dimethyl-6-[(Z)-prop-1-enyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide is C=C(CNCCC1(c2nn[nH]n2)C(/C=C\C)=C(/C=C/C(=O)N(C)C)CCc2cc(C(=O)N(C)C)ccc21)N1C(C#N)C[C@H](C)C1C.

What is the InChIKey of 5-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-N,N-dimethyl-6-[(Z)-prop-1-enyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide?

The InChIKey is GHJPJUJEGJSUNE-REFJKLPUSA-N. The full InChI is InChI=1S/C35H47N9O2/c1-9-10-30-26(14-16-32(45)42(5)6)11-12-27-20-28(33(46)43(7)8)13-15-31(27)35(30,34-38-40-41-39-34)17-18-37-22-24(3)44-25(4)23(2)19-29(44)21-36/h9-10,13-16,20,23,25,29,37H,3,11-12,17-19,22H2,1-2,4-8H3,(H,38,39,40,41)/b10-9-,16-14+/t23-,25?,29?,35?/m0/s1.

What are the key properties of 5-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-N,N-dimethyl-6-[(Z)-prop-1-enyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide?

5-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-N,N-dimethyl-6-[(Z)-prop-1-enyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide has a molecular weight of 625.82 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[(3S)-5-cyano-2,3-dimethylpyrrolidin-1-yl]prop-2-enylamino]ethyl]-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-N,N-dimethyl-6-[(Z)-prop-1-enyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide is sourced from PubChem (CID 70321687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).