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

C36H39Cl2N5O5 — CID 175513056

IUPACtert-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
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCNC(=O)OC(C)(C)C)C5=O)c3Cl)c2Cl)ccc1CNCC(C)O
InChIInChI=1S/C36H39Cl2N5O5/c1-21(44)18-39-19-23-10-12-29(42-33(23)47-5)28-8-6-7-26(30(28)37)27-13-14-40-32(31(27)38)22-9-11-25-24(17-22)20-43(34(25)45)16-15-41-35(46)48-36(2,3)4/h6-14,17,21,39,44H,15-16,18-20H2,1-5H3,(H,41,46)
InChIKeyWSTUSKMGFVLTFD-UHFFFAOYSA-N
MW692.64 g/mol
LogP6.74
Rot. Bonds11

About 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

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 (PubChem CID 175513056) has the molecular formula C36H39Cl2N5O5 and a molecular weight of 692.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175513056
Molecular FormulaC36H39Cl2N5O5
Molecular Weight692.64 g/mol
Exact Mass691.23
IUPAC Nametert-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
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCNC(=O)OC(C)(C)C)C5=O)c3Cl)c2Cl)ccc1CNCC(C)O
InChIInChI=1S/C36H39Cl2N5O5/c1-21(44)18-39-19-23-10-12-29(42-33(23)47-5)28-8-6-7-26(30(28)37)27-13-14-40-32(31(27)38)22-9-11-25-24(17-22)20-43(34(25)45)16-15-41-35(46)48-36(2,3)4/h6-14,17,21,39,44H,15-16,18-20H2,1-5H3,(H,41,46)
InChIKeyWSTUSKMGFVLTFD-UHFFFAOYSA-N
XLogP6.74
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.64
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

5-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-[2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]ethyl]-3H-isoindol-1-one
CID 170696938
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
1-[[4-[4-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-3-methyl-2-pyridinyl]-2-methoxyphenyl]methylamino]propan-2-ol
CID 174186760
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
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696998
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696260
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
(3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid
CID 170696126
2-[6-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 174187542
N-[1-[[6-[2-chloro-3-[3-chloro-2-(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-yl]acetamide
CID 170697886
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697524
1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 170697735

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCNC(=O)OC(C)(C)C)C5=O)c3Cl)c2Cl)ccc1CNCC(C)O.
What is the InChIKey of 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?
The InChIKey is WSTUSKMGFVLTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2N5O5/c1-21(44)18-39-19-23-10-12-29(42-33(23)47-5)28-8-6-7-26(30(28)37)27-13-14-40-32(31(27)38)22-9-11-25-24(17-22)20-43(34(25)45)16-15-41-35(46)48-36(2,3)4/h6-14,17,21,39,44H,15-16,18-20H2,1-5H3,(H,41,46).
What are the key properties of 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?
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 has a molecular weight of 692.64 g/mol, XLogP of 6.74, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175513056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).