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

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 Nametert-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 CID175513051
Molecular FormulaC37H41Cl3N4O4
Molecular Weight712.12 g/mol
Exact Mass710.22
IUPAC Nametert-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
XLogP8.99
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.12
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697599
tert-butyl N-[[6-[2-chloro-3-[3-chloro-2-[8-chloro-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170696106
5-[[[6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 174186763
N-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]ethanamine
CID 171854669
(5S)-5-[[6-[2-chloro-3-[3-chloro-2-[8-methoxy-2-(2-piperidin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]pyrrolidin-2-one
CID 175512973
2-[6-[3-chloro-4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 174186689
tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]carbamate
CID 175513056
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-(3-fluoropropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697317
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxy-3-methylbutyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696691
5-[[[4-chloro-6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxyethyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 174186661
[6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 174187032
tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170983479

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).