tert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C35H39FN6O4S — CID 165400816

IUPACtert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCN1CCC(c2ncc(-c3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c4cc(-c5cnc6cc(F)ccn56)ccc34)s2)CC1
InChIInChI=1S/C35H39FN6O4S/c1-34(2,3)45-32(43)42(33(44)46-35(4,5)6)30-25-16-22(27-19-37-29-17-23(36)12-15-41(27)29)8-9-24(25)26(18-38-30)28-20-39-31(47-28)21-10-13-40(7)14-11-21/h8-9,12,15-21H,10-11,13-14H2,1-7H3
InChIKeyDYYUXYSUQJPDSR-UHFFFAOYSA-N
MW658.80 g/mol
LogP8.30
Rot. Bonds4

About tert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 165400816) has the molecular formula C35H39FN6O4S and a molecular weight of 658.80 g/mol. Its IUPAC name is tert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID165400816
Molecular FormulaC35H39FN6O4S
Molecular Weight658.80 g/mol
Exact Mass658.27
IUPAC Nametert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCN1CCC(c2ncc(-c3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c4cc(-c5cnc6cc(F)ccn56)ccc34)s2)CC1
InChIInChI=1S/C35H39FN6O4S/c1-34(2,3)45-32(43)42(33(44)46-35(4,5)6)30-25-16-22(27-19-37-29-17-23(36)12-15-41(27)29)8-9-24(25)26(18-38-30)28-20-39-31(47-28)21-10-13-40(7)14-11-21/h8-9,12,15-21H,10-11,13-14H2,1-7H3
InChIKeyDYYUXYSUQJPDSR-UHFFFAOYSA-N
XLogP8.30
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 165400816) is tert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN1CCC(c2ncc(-c3cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c4cc(-c5cnc6cc(F)ccn56)ccc34)s2)CC1.
What is the InChIKey of tert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is DYYUXYSUQJPDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O4S/c1-34(2,3)45-32(43)42(33(44)46-35(4,5)6)30-25-16-22(27-19-37-29-17-23(36)12-15-41(27)29)8-9-24(25)26(18-38-30)28-20-39-31(47-28)21-10-13-40(7)14-11-21/h8-9,12,15-21H,10-11,13-14H2,1-7H3.
What are the key properties of tert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 658.80 g/mol, XLogP of 8.30, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 165400816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).