N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C34H38ClN3O7 — CID 124860271

About N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 124860271) has the molecular formula C34H38ClN3O7 and a molecular weight of 636.15 g/mol. Its IUPAC name is N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 124860271
• Molecular Formula: C34H38ClN3O7
• Molecular Weight: 636.15 g/mol
• Exact Mass: 635.24
• IUPAC Name: N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2
• InChI: InChI=1S/C34H38ClN3O7/c1-20(39)37-26-11-5-21-17-29(43-2)32(44-3)33(45-4)31(21)24-10-12-27(28(40)18-25(24)26)36-19-30(41)38-15-13-34(42,14-16-38)22-6-8-23(35)9-7-22/h6-10,12,17-18,26,42H,5,11,13-16,19H2,1-4H3,(H,36,40)(H,37,39)/t26-/m1/s1
• InChIKey: AUKWASORBNOMJW-AREMUKBSSA-N
• XLogP: 4.44
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.15
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 124860271) is N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

What is the SMILES notation for N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2.

What is the InChIKey of N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The InChIKey is AUKWASORBNOMJW-AREMUKBSSA-N. The full InChI is InChI=1S/C34H38ClN3O7/c1-20(39)37-26-11-5-21-17-29(43-2)32(44-3)33(45-4)31(21)24-10-12-27(28(40)18-25(24)26)36-19-30(41)38-15-13-34(42,14-16-38)22-6-8-23(35)9-7-22/h6-10,12,17-18,26,42H,5,11,13-16,19H2,1-4H3,(H,36,40)(H,37,39)/t26-/m1/s1.

What are the key properties of N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 636.15 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7R)-10-[[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 124860271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).