methyl 5-[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

C32H41ClN2O7Si — CID 23872789

About methyl 5-[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23872789) has the molecular formula C32H41ClN2O7Si and a molecular weight of 629.23 g/mol. Its IUPAC name is methyl 5-[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23872789
• Molecular Formula: C32H41ClN2O7Si
• Molecular Weight: 629.23 g/mol
• Exact Mass: 628.24
• IUPAC Name: methyl 5-[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@H]([Si](C)(C)O)[C@H]2C)c2cc(Cl)ccc21
• InChI: InChI=1S/C32H41ClN2O7Si/c1-20-30(43(3,4)40)27(17-28(37)35-18-22-10-6-5-9-21(22)15-24(35)19-36)42-32(20)25-16-23(33)12-13-26(25)34(31(32)39)14-8-7-11-29(38)41-2/h5-6,9-10,12-13,16,20,24,27,30,36,40H,7-8,11,14-15,17-19H2,1-4H3/t20-,24+,27+,30-,32+/m1/s1
• InChIKey: TVIODVRYGXABSD-DEHXEVJSSA-N
• XLogP: 4.16
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.23
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23872789) is methyl 5-[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The canonical SMILES for methyl 5-[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@H]([Si](C)(C)O)[C@H]2C)c2cc(Cl)ccc21.

What is the InChIKey of methyl 5-[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The InChIKey is TVIODVRYGXABSD-DEHXEVJSSA-N. The full InChI is InChI=1S/C32H41ClN2O7Si/c1-20-30(43(3,4)40)27(17-28(37)35-18-22-10-6-5-9-21(22)15-24(35)19-36)42-32(20)25-16-23(33)12-13-26(25)34(31(32)39)14-8-7-11-29(38)41-2/h5-6,9-10,12-13,16,20,24,27,30,36,40H,7-8,11,14-15,17-19H2,1-4H3/t20-,24+,27+,30-,32+/m1/s1.

What are the key properties of methyl 5-[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

methyl 5-[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 629.23 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23872789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).