7-[(1E)-3-(dimethylamino)-2-methylbuta-1,3-dienyl]-N,N,6-trimethyl-5-[[1-(2-oxoethylamino)cyclopentyl]methyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;1-methylpyrrolidine-2-carbonitrile;prop-1-yne

C40H57N9O2 — CID 143318999

About 7-[(1E)-3-(dimethylamino)-2-methylbuta-1,3-dienyl]-N,N,6-trimethyl-5-[[1-(2-oxoethylamino)cyclopentyl]methyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;1-methylpyrrolidine-2-carbonitrile;prop-1-yne

7-[(1E)-3-(dimethylamino)-2-methylbuta-1,3-dienyl]-N,N,6-trimethyl-5-[[1-(2-oxoethylamino)cyclopentyl]methyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;1-methylpyrrolidine-2-carbonitrile;prop-1-yne (PubChem CID 143318999) has the molecular formula C40H57N9O2 and a molecular weight of 695.96 g/mol. Its IUPAC name is 7-[(1E)-3-(dimethylamino)-2-methylbuta-1,3-dienyl]-N,N,6-trimethyl-5-[[1-(2-oxoethylamino)cyclopentyl]methyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;1-methylpyrrolidine-2-carbonitrile;prop-1-yne.

Molecular Properties

• Compound Name: 7-[(1E)-3-(dimethylamino)-2-methylbuta-1,3-dienyl]-N,N,6-trimethyl-5-[[1-(2-oxoethylamino)cyclopentyl]methyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;1-methylpyrrolidine-2-carbonitrile;prop-1-yne
• PubChem CID: 143318999
• Molecular Formula: C40H57N9O2
• Molecular Weight: 695.96 g/mol
• Exact Mass: 695.46
• IUPAC Name: 7-[(1E)-3-(dimethylamino)-2-methylbuta-1,3-dienyl]-N,N,6-trimethyl-5-[[1-(2-oxoethylamino)cyclopentyl]methyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;1-methylpyrrolidine-2-carbonitrile;prop-1-yne
• SMILES: C#CC.C=C(/C(C)=C/C1=C(C)C(CC2(NCC=O)CCCC2)(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2CC1)N(C)C.CN1CCCC1C#N
• InChI: InChI=1S/C31H43N7O2.C6H10N2.C3H4/c1-21(23(3)37(4)5)18-24-10-11-25-19-26(28(40)38(6)7)12-13-27(25)31(22(24)2,29-33-35-36-34-29)20-30(32-16-17-39)14-8-9-15-30;1-8-4-2-3-6(8)5-7;1-3-2/h12-13,17-19,32H,3,8-11,14-16,20H2,1-2,4-7H3,(H,33,34,35,36);6H,2-4H2,1H3;1H,2H3/b21-18+
• InChIKey: BTFFKMOREICCAE-GQKUHHGYSA-N
• XLogP: 5.21
• TPSA: 134.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.96
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1E)-3-(dimethylamino)-2-methylbuta-1,3-dienyl]-N,N,6-trimethyl-5-[[1-(2-oxoethylamino)cyclopentyl]methyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;1-methylpyrrolidine-2-carbonitrile;prop-1-yne?

The IUPAC name of 7-[(1E)-3-(dimethylamino)-2-methylbuta-1,3-dienyl]-N,N,6-trimethyl-5-[[1-(2-oxoethylamino)cyclopentyl]methyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;1-methylpyrrolidine-2-carbonitrile;prop-1-yne (CID 143318999) is 7-[(1E)-3-(dimethylamino)-2-methylbuta-1,3-dienyl]-N,N,6-trimethyl-5-[[1-(2-oxoethylamino)cyclopentyl]methyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;1-methylpyrrolidine-2-carbonitrile;prop-1-yne.

What is the SMILES notation for 7-[(1E)-3-(dimethylamino)-2-methylbuta-1,3-dienyl]-N,N,6-trimethyl-5-[[1-(2-oxoethylamino)cyclopentyl]methyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;1-methylpyrrolidine-2-carbonitrile;prop-1-yne?

The canonical SMILES for 7-[(1E)-3-(dimethylamino)-2-methylbuta-1,3-dienyl]-N,N,6-trimethyl-5-[[1-(2-oxoethylamino)cyclopentyl]methyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;1-methylpyrrolidine-2-carbonitrile;prop-1-yne is C#CC.C=C(/C(C)=C/C1=C(C)C(CC2(NCC=O)CCCC2)(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2CC1)N(C)C.CN1CCCC1C#N.

What is the InChIKey of 7-[(1E)-3-(dimethylamino)-2-methylbuta-1,3-dienyl]-N,N,6-trimethyl-5-[[1-(2-oxoethylamino)cyclopentyl]methyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;1-methylpyrrolidine-2-carbonitrile;prop-1-yne?

The InChIKey is BTFFKMOREICCAE-GQKUHHGYSA-N. The full InChI is InChI=1S/C31H43N7O2.C6H10N2.C3H4/c1-21(23(3)37(4)5)18-24-10-11-25-19-26(28(40)38(6)7)12-13-27(25)31(22(24)2,29-33-35-36-34-29)20-30(32-16-17-39)14-8-9-15-30;1-8-4-2-3-6(8)5-7;1-3-2/h12-13,17-19,32H,3,8-11,14-16,20H2,1-2,4-7H3,(H,33,34,35,36);6H,2-4H2,1H3;1H,2H3/b21-18+;;.

What are the key properties of 7-[(1E)-3-(dimethylamino)-2-methylbuta-1,3-dienyl]-N,N,6-trimethyl-5-[[1-(2-oxoethylamino)cyclopentyl]methyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;1-methylpyrrolidine-2-carbonitrile;prop-1-yne?

7-[(1E)-3-(dimethylamino)-2-methylbuta-1,3-dienyl]-N,N,6-trimethyl-5-[[1-(2-oxoethylamino)cyclopentyl]methyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;1-methylpyrrolidine-2-carbonitrile;prop-1-yne has a molecular weight of 695.96 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1E)-3-(dimethylamino)-2-methylbuta-1,3-dienyl]-N,N,6-trimethyl-5-[[1-(2-oxoethylamino)cyclopentyl]methyl]-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;1-methylpyrrolidine-2-carbonitrile;prop-1-yne is sourced from PubChem (CID 143318999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).