1-[2-[1-[6-[(1Z)-buta-1,3-dienyl]-7-methyl-2-(pyrrolidine-1-carbonyl)-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulen-5-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile;ethane;pyrrolidine-1-carbaldehyde

C41H61N9O3 — CID 143416350

About 1-[2-[1-[6-[(1Z)-buta-1,3-dienyl]-7-methyl-2-(pyrrolidine-1-carbonyl)-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulen-5-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile;ethane;pyrrolidine-1-carbaldehyde

1-[2-[1-[6-[(1Z)-buta-1,3-dienyl]-7-methyl-2-(pyrrolidine-1-carbonyl)-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulen-5-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile;ethane;pyrrolidine-1-carbaldehyde (PubChem CID 143416350) has the molecular formula C41H61N9O3 and a molecular weight of 728.00 g/mol. Its IUPAC name is 1-[2-[1-[6-[(1Z)-buta-1,3-dienyl]-7-methyl-2-(pyrrolidine-1-carbonyl)-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulen-5-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile;ethane;pyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 1-[2-[1-[6-[(1Z)-buta-1,3-dienyl]-7-methyl-2-(pyrrolidine-1-carbonyl)-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulen-5-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile;ethane;pyrrolidine-1-carbaldehyde
• PubChem CID: 143416350
• Molecular Formula: C41H61N9O3
• Molecular Weight: 728.00 g/mol
• Exact Mass: 727.49
• IUPAC Name: 1-[2-[1-[6-[(1Z)-buta-1,3-dienyl]-7-methyl-2-(pyrrolidine-1-carbonyl)-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulen-5-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile;ethane;pyrrolidine-1-carbaldehyde
• SMILES: C=C/C=C\C1=C(C)CCc2cc(C(=O)N3CCCC3)ccc2C1(CC(C)NCC(=O)N1CCCC1C#N)c1nn[nH]n1.CC.CC.O=CN1CCCC1
• InChI: InChI=1S/C32H40N8O2.C5H9NO.2C2H6/c1-4-5-10-27-22(2)11-12-24-18-25(30(42)39-15-6-7-16-39)13-14-28(24)32(27,31-35-37-38-36-31)19-23(3)34-21-29(41)40-17-8-9-26(40)20-33;7-5-6-3-1-2-4-6;2*1-2/h4-5,10,13-14,18,23,26,34H,1,6-9,11-12,15-17,19,21H2,2-3H3,(H,35,36,37,38);5H,1-4H2;2*1-2H3/b10-5-
• InChIKey: QMBILQPTOUBEQB-XCDUHFLKSA-N
• XLogP: 5.90
• TPSA: 151.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.00
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[6-[(1Z)-buta-1,3-dienyl]-7-methyl-2-(pyrrolidine-1-carbonyl)-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulen-5-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile;ethane;pyrrolidine-1-carbaldehyde?

The IUPAC name of 1-[2-[1-[6-[(1Z)-buta-1,3-dienyl]-7-methyl-2-(pyrrolidine-1-carbonyl)-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulen-5-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile;ethane;pyrrolidine-1-carbaldehyde (CID 143416350) is 1-[2-[1-[6-[(1Z)-buta-1,3-dienyl]-7-methyl-2-(pyrrolidine-1-carbonyl)-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulen-5-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile;ethane;pyrrolidine-1-carbaldehyde.

What is the SMILES notation for 1-[2-[1-[6-[(1Z)-buta-1,3-dienyl]-7-methyl-2-(pyrrolidine-1-carbonyl)-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulen-5-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile;ethane;pyrrolidine-1-carbaldehyde?

The canonical SMILES for 1-[2-[1-[6-[(1Z)-buta-1,3-dienyl]-7-methyl-2-(pyrrolidine-1-carbonyl)-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulen-5-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile;ethane;pyrrolidine-1-carbaldehyde is C=C/C=C\C1=C(C)CCc2cc(C(=O)N3CCCC3)ccc2C1(CC(C)NCC(=O)N1CCCC1C#N)c1nn[nH]n1.CC.CC.O=CN1CCCC1.

What is the InChIKey of 1-[2-[1-[6-[(1Z)-buta-1,3-dienyl]-7-methyl-2-(pyrrolidine-1-carbonyl)-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulen-5-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile;ethane;pyrrolidine-1-carbaldehyde?

The InChIKey is QMBILQPTOUBEQB-XCDUHFLKSA-N. The full InChI is InChI=1S/C32H40N8O2.C5H9NO.2C2H6/c1-4-5-10-27-22(2)11-12-24-18-25(30(42)39-15-6-7-16-39)13-14-28(24)32(27,31-35-37-38-36-31)19-23(3)34-21-29(41)40-17-8-9-26(40)20-33;7-5-6-3-1-2-4-6;2*1-2/h4-5,10,13-14,18,23,26,34H,1,6-9,11-12,15-17,19,21H2,2-3H3,(H,35,36,37,38);5H,1-4H2;2*1-2H3/b10-5-;;;.

What are the key properties of 1-[2-[1-[6-[(1Z)-buta-1,3-dienyl]-7-methyl-2-(pyrrolidine-1-carbonyl)-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulen-5-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile;ethane;pyrrolidine-1-carbaldehyde?

1-[2-[1-[6-[(1Z)-buta-1,3-dienyl]-7-methyl-2-(pyrrolidine-1-carbonyl)-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulen-5-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile;ethane;pyrrolidine-1-carbaldehyde has a molecular weight of 728.00 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[6-[(1Z)-buta-1,3-dienyl]-7-methyl-2-(pyrrolidine-1-carbonyl)-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulen-5-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile;ethane;pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 143416350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).