methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid

C72H82N6O14 — CID 91605922

About methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid

methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid (PubChem CID 91605922) has the molecular formula C72H82N6O14 and a molecular weight of 1255.48 g/mol. Its IUPAC name is methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid.

Molecular Properties

• Compound Name: methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid
• PubChem CID: 91605922
• Molecular Formula: C72H82N6O14
• Molecular Weight: 1255.48 g/mol
• Exact Mass: 1254.59
• IUPAC Name: methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid
• SMILES: COC(=O)CC1Cc2ccc(C)cc2CCC1=O.COC(=O)CC1Cc2ccc(NC(=O)CCNc3ccccn3)cc2CCC1=O.COC(=O)CC1Cc2ccccc2CCC1=O.O=C(O)CC1Cc2ccc(NC(=O)CCNc3ccccn3)cc2CCC1=O
• InChI: InChI=1S/C22H25N3O4.C21H23N3O4.C15H18O3.C14H16O3/c1-29-22(28)14-17-12-15-5-7-18(13-16(15)6-8-19(17)26)25-21(27)9-11-24-20-4-2-3-10-23-20;25-18-7-5-15-12-17(6-4-14(15)11-16(18)13-21(27)28)24-20(26)8-10-23-19-3-1-2-9-22-19;1-10-3-4-12-8-13(9-15(17)18-2)14(16)6-5-11(12)7-10;1-17-14(16)9-12-8-11-5-3-2-4-10(11)6-7-13(12)15/h2-5,7,10,13,17H,6,8-9,11-12,14H2,1H3,(H,23,24)(H,25,27);1-4,6,9,12,16H,5,7-8,10-11,13H2,(H,22,23)(H,24,26)(H,27,28);3-4,7,13H,5-6,8-9H2,1-2H3;2-5,12H,6-9H2,1H3
• InChIKey: TVADXWXYUMXUIU-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 292.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.48
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid?

The IUPAC name of methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid (CID 91605922) is methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid.

What is the SMILES notation for methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid?

The canonical SMILES for methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid is COC(=O)CC1Cc2ccc(C)cc2CCC1=O.COC(=O)CC1Cc2ccc(NC(=O)CCNc3ccccn3)cc2CCC1=O.COC(=O)CC1Cc2ccccc2CCC1=O.O=C(O)CC1Cc2ccc(NC(=O)CCNc3ccccn3)cc2CCC1=O.

What is the InChIKey of methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid?

The InChIKey is TVADXWXYUMXUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4.C21H23N3O4.C15H18O3.C14H16O3/c1-29-22(28)14-17-12-15-5-7-18(13-16(15)6-8-19(17)26)25-21(27)9-11-24-20-4-2-3-10-23-20;25-18-7-5-15-12-17(6-4-14(15)11-16(18)13-21(27)28)24-20(26)8-10-23-19-3-1-2-9-22-19;1-10-3-4-12-8-13(9-15(17)18-2)14(16)6-5-11(12)7-10;1-17-14(16)9-12-8-11-5-3-2-4-10(11)6-7-13(12)15/h2-5,7,10,13,17H,6,8-9,11-12,14H2,1H3,(H,23,24)(H,25,27);1-4,6,9,12,16H,5,7-8,10-11,13H2,(H,22,23)(H,24,26)(H,27,28);3-4,7,13H,5-6,8-9H2,1-2H3;2-5,12H,6-9H2,1H3.

What are the key properties of methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid?

methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid has a molecular weight of 1255.48 g/mol, XLogP of 9.59, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-methyl-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;methyl 2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetate;methyl 2-(7-oxo-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl)acetate;2-[7-oxo-2-[3-(pyridin-2-ylamino)propanoylamino]-5,6,8,9-tetrahydrobenzo[7]annulen-6-yl]acetic acid is sourced from PubChem (CID 91605922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).