N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide

C42H45N3O7 — CID 23958281

About N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide

N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (PubChem CID 23958281) has the molecular formula C42H45N3O7 and a molecular weight of 703.84 g/mol. Its IUPAC name is N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
• PubChem CID: 23958281
• Molecular Formula: C42H45N3O7
• Molecular Weight: 703.84 g/mol
• Exact Mass: 703.33
• IUPAC Name: N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc3c(c2)[C@]2(O[C@@H](CC(=O)N4Cc5ccccc5C[C@H]4CO)[C@H](C(C)(C)O)[C@H]2C)C(=O)N3Cc2ccccc2)cc1
• InChI: InChI=1S/C42H45N3O7/c1-26-38(41(2,3)50)36(22-37(47)44-24-30-13-9-8-12-29(30)20-32(44)25-46)52-42(26)34-21-31(43-39(48)28-14-17-33(51-4)18-15-28)16-19-35(34)45(40(42)49)23-27-10-6-5-7-11-27/h5-19,21,26,32,36,38,46,50H,20,22-25H2,1-4H3,(H,43,48)/t26-,32+,36+,38-,42+/m1/s1
• InChIKey: UHONNGYNOHDLFV-XDPKGTNVSA-N
• XLogP: 5.45
• TPSA: 128.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.84
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The IUPAC name of N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (CID 23958281) is N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3c(c2)[C@]2(O[C@@H](CC(=O)N4Cc5ccccc5C[C@H]4CO)[C@H](C(C)(C)O)[C@H]2C)C(=O)N3Cc2ccccc2)cc1.

What is the InChIKey of N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The InChIKey is UHONNGYNOHDLFV-XDPKGTNVSA-N. The full InChI is InChI=1S/C42H45N3O7/c1-26-38(41(2,3)50)36(22-37(47)44-24-30-13-9-8-12-29(30)20-32(44)25-46)52-42(26)34-21-31(43-39(48)28-14-17-33(51-4)18-15-28)16-19-35(34)45(40(42)49)23-27-10-6-5-7-11-27/h5-19,21,26,32,36,38,46,50H,20,22-25H2,1-4H3,(H,43,48)/t26-,32+,36+,38-,42+/m1/s1.

What are the key properties of N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide has a molecular weight of 703.84 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3'R,4'R,5'S)-1-benzyl-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-(2-hydroxypropan-2-yl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 23958281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).