tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate

C27H35N3O5S — CID 177172770

IUPACtert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate
SMILESCOc1cc2nc(-c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)cc(N3CCC(CO)C3)c2s1
InChIInChI=1S/C27H35N3O5S/c1-27(2,3)35-26(32)29(4)12-13-34-20-8-6-19(7-9-20)21-14-23(30-11-10-18(16-30)17-31)25-22(28-21)15-24(33-5)36-25/h6-9,14-15,18,31H,10-13,16-17H2,1-5H3
InChIKeyOXEMQGOYERSYBJ-UHFFFAOYSA-N
MW513.66 g/mol
LogP5.04
Rot. Bonds8

About tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate (PubChem CID 177172770) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate
PubChem CID177172770
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Nametert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate
SMILESCOc1cc2nc(-c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)cc(N3CCC(CO)C3)c2s1
InChIInChI=1S/C27H35N3O5S/c1-27(2,3)35-26(32)29(4)12-13-34-20-8-6-19(7-9-20)21-14-23(30-11-10-18(16-30)17-31)25-22(28-21)15-24(33-5)36-25/h6-9,14-15,18,31H,10-13,16-17H2,1-5H3
InChIKeyOXEMQGOYERSYBJ-UHFFFAOYSA-N
XLogP5.04
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[2-methoxy-5-[4-[2-(methylamino)ethoxy]phenyl]thieno[3,2-b]pyridin-7-yl]pyrrolidin-3-yl]methanol
CID 177173042
tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177173027
tert-butyl 4-[5-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-methoxyquinolin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 177173250
tert-butyl N-[2-[4-[4-chloro-7-(dimethylamino)-6-methoxyquinolin-2-yl]phenoxy]ethyl]-N-methylcarbamate
CID 177172699
tert-butyl N-[2-[4-(7-ethoxy-4-methylquinolin-2-yl)phenoxy]ethyl]-N-methylcarbamate
CID 177173321
tert-butyl 4-[4-[2-methyl-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]thieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177173050
N-cyclopropyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide
CID 177174261
(3S)-N-ethyl-1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidine-3-carboxamide
CID 177173980
2-[1-[7-methoxy-2-[4-[2-(methylamino)ethoxy]phenyl]quinolin-4-yl]pyrrolidin-3-yl]ethanamine
CID 177173642
tert-butyl N-[2-[[(3R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]pyrrolidin-3-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 90088088
tert-butyl N-[2-[4-(chloromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 58870313
tert-butyl N-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamate
CID 58790256

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate (CID 177172770) is tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate is COc1cc2nc(-c3ccc(OCCN(C)C(=O)OC(C)(C)C)cc3)cc(N3CCC(CO)C3)c2s1.
What is the InChIKey of tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate?
The InChIKey is OXEMQGOYERSYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-27(2,3)35-26(32)29(4)12-13-34-20-8-6-19(7-9-20)21-14-23(30-11-10-18(16-30)17-31)25-22(28-21)15-24(33-5)36-25/h6-9,14-15,18,31H,10-13,16-17H2,1-5H3.
What are the key properties of tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 513.66 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxythieno[3,2-b]pyridin-5-yl]phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 177172770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).