N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide

C41H48N2O10 — CID 171140222

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 171140222) has the molecular formula C41H48N2O10 and a molecular weight of 728.84 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
• PubChem CID: 171140222
• Molecular Formula: C41H48N2O10
• Molecular Weight: 728.84 g/mol
• Exact Mass: 728.33
• IUPAC Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
• SMILES: COc1cc(C(CC(=O)NCC(=O)N2CCc3ccccc3C2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC
• InChI: InChI=1S/C41H48N2O10/c1-25-11-10-16-30(44)15-7-5-6-13-27-19-32(45)38(39(48)37(27)41(49)53-25)31(29-20-33(50-2)40(52-4)34(21-29)51-3)22-35(46)42-23-36(47)43-18-17-26-12-8-9-14-28(26)24-43/h6,8-9,12-14,19-21,25,31,45,48H,5,7,10-11,15-18,22-24H2,1-4H3,(H,42,46)/t25-,31?/m0/s1
• InChIKey: QVHAFTLIYRGXDK-ZGAORZAOSA-N
• XLogP: 5.83
• TPSA: 160.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.84
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?

The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 171140222) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide.

What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?

The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)NCC(=O)N2CCc3ccccc3C2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC.

What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?

The InChIKey is QVHAFTLIYRGXDK-ZGAORZAOSA-N. The full InChI is InChI=1S/C41H48N2O10/c1-25-11-10-16-30(44)15-7-5-6-13-27-19-32(45)38(39(48)37(27)41(49)53-25)31(29-20-33(50-2)40(52-4)34(21-29)51-3)22-35(46)42-23-36(47)43-18-17-26-12-8-9-14-28(26)24-43/h6,8-9,12-14,19-21,25,31,45,48H,5,7,10-11,15-18,22-24H2,1-4H3,(H,42,46)/t25-,31?/m0/s1.

What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 728.84 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 171140222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).