Tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
C37H41Cl3N4O4 — CID 175513051
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4cc(Cl)c5c(c4)CCN(CCC(C)(C)O)C5)c3Cl)c2Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C37H41Cl3N4O4/c1-36(2,3)48-35(45)42-20-23-10-11-30(43-34(23)47-6)27-9-7-8-25(31(27)39)26-12-15-41-33(32(26)40)24-18-22-13-16-44(17-14-37(4,5)46)21-28(22)29(38)19-24/h7-12,15,18-19,46H,13-14,16-17,20-21H2,1-6H3,(H,42,45)
InChIKeyYRMUIXKDFPGXTE-UHFFFAOYSA-N
MW712.12 g/mol
LogP8.99
Rot. Bonds9
About Tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate
Tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate (PubChem CID 175513051) has the molecular formula C37H41Cl3N4O4 and a molecular weight of 712.12 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate.
Molecular Properties
| Compound Name | Tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate |
|---|---|
| PubChem CID | 175513051 |
| Molecular Formula | C37H41Cl3N4O4 |
| Molecular Weight | 712.12 g/mol |
| Exact Mass | 710.22 |
| IUPAC Name | tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate |
| SMILES | COc1nc(-c2cccc(-c3ccnc(-c4cc(Cl)c5c(c4)CCN(CCC(C)(C)O)C5)c3Cl)c2Cl)ccc1CNC(=O)OC(C)(C)C |
| InChI | InChI=1S/C37H41Cl3N4O4/c1-36(2,3)48-35(45)42-20-23-10-11-30(43-34(23)47-6)27-9-7-8-25(31(27)39)26-12-15-41-33(32(26)40)24-18-22-13-16-44(17-14-37(4,5)46)21-28(22)29(38)19-24/h7-12,15,18-19,46H,13-14,16-17,20-21H2,1-6H3,(H,42,45) |
| InChIKey | YRMUIXKDFPGXTE-UHFFFAOYSA-N |
| XLogP | 8.99 |
| TPSA | 96.81 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 712.12 |
| LogP ≤ 5 | 8.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate?
The IUPAC name of Tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate (CID 175513051) is tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for Tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate?
The canonical SMILES for Tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate is COc1nc(-c2cccc(-c3ccnc(-c4cc(Cl)c5c(c4)CCN(CCC(C)(C)O)C5)c3Cl)c2Cl)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of Tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate?
The InChIKey is YRMUIXKDFPGXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl3N4O4/c1-36(2,3)48-35(45)42-20-23-10-11-30(43-34(23)47-6)27-9-7-8-25(31(27)39)26-12-15-41-33(32(26)40)24-18-22-13-16-44(17-14-37(4,5)46)21-28(22)29(38)19-24/h7-12,15,18-19,46H,13-14,16-17,20-21H2,1-6H3,(H,42,45).
What are the key properties of Tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate?
Tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate has a molecular weight of 712.12 g/mol, XLogP of 8.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 175513051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 175513051 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.