[1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide

C37H47N6O3- — CID 162791256

About [1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide

[1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (PubChem CID 162791256) has the molecular formula C37H47N6O3- and a molecular weight of 623.82 g/mol. Its IUPAC name is [1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide.

Molecular Properties

• Compound Name: [1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
• PubChem CID: 162791256
• Molecular Formula: C37H47N6O3-
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.37
• IUPAC Name: [1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
• SMILES: CCCCC(N)CCCC1c2cc3cc(CC=O)ccc3cc2C=CC1CC([N-]c1ccc[nH]1)C(=CC(=O)O)C1CCN=C(N)N1
• InChI: InChI=1S/C37H47N6O3/c1-2-3-6-29(38)7-4-8-30-27(13-12-26-20-25-11-10-24(15-18-44)19-28(25)21-31(26)30)22-34(42-35-9-5-16-40-35)32(23-36(45)46)33-14-17-41-37(39)43-33/h5,9-13,16,18-21,23,27,29-30,33-34,40H,2-4,6-8,14-15,17,22,38H2,1H3,(H,45,46)(H3,39,41,43)/q-1
• InChIKey: MITCRNPPJXTXCA-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 160.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

The IUPAC name of [1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (CID 162791256) is [1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide.

What is the SMILES notation for [1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

The canonical SMILES for [1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is CCCCC(N)CCCC1c2cc3cc(CC=O)ccc3cc2C=CC1CC([N-]c1ccc[nH]1)C(=CC(=O)O)C1CCN=C(N)N1.

What is the InChIKey of [1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

The InChIKey is MITCRNPPJXTXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N6O3/c1-2-3-6-29(38)7-4-8-30-27(13-12-26-20-25-11-10-24(15-18-44)19-28(25)21-31(26)30)22-34(42-35-9-5-16-40-35)32(23-36(45)46)33-14-17-41-37(39)43-33/h5,9-13,16,18-21,23,27,29-30,33-34,40H,2-4,6-8,14-15,17,22,38H2,1H3,(H,45,46)(H3,39,41,43)/q-1.

What are the key properties of [1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

[1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide has a molecular weight of 623.82 g/mol, XLogP of 6.48, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162791256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).