tert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate

C27H27FN4O2 — CID 176956935

IUPACtert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate
SMILESCc1cc(-c2cc(-c3ccc4cnc(CNC(=O)OC(C)(C)C)cc4c3F)ccn2)cc(C)n1
InChIInChI=1S/C27H27FN4O2/c1-16-10-20(11-17(2)32-16)24-12-18(8-9-29-24)22-7-6-19-14-30-21(13-23(19)25(22)28)15-31-26(33)34-27(3,4)5/h6-14H,15H2,1-5H3,(H,31,33)
InChIKeyAAPDRENQRKXQOI-UHFFFAOYSA-N
MW458.54 g/mol
LogP6.14
Rot. Bonds4

About tert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate

tert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate (PubChem CID 176956935) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate
PubChem CID176956935
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Nametert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate
SMILESCc1cc(-c2cc(-c3ccc4cnc(CNC(=O)OC(C)(C)C)cc4c3F)ccn2)cc(C)n1
InChIInChI=1S/C27H27FN4O2/c1-16-10-20(11-17(2)32-16)24-12-18(8-9-29-24)22-7-6-19-14-30-21(13-23(19)25(22)28)15-31-26(33)34-27(3,4)5/h6-14H,15H2,1-5H3,(H,31,33)
InChIKeyAAPDRENQRKXQOI-UHFFFAOYSA-N
XLogP6.14
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(3,3-difluoropiperidin-4-yl) N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate
CID 137655311
Quinoline 2
CID 91801114
tert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352587
tert-butyl 4-[4-fluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352599
tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazepane-1-carboxylate
CID 58080794
tert-butyl (3S)-3-(fluoromethyl)-4-(isoquinolin-6-ylmethyl)-1,4-diazocane-1-carboxylate
CID 58080845
tert-butyl N-[(2R)-2-[(7-fluoroisoquinolin-6-yl)methylamino]propyl]-N-(3-hydroxypropyl)carbamate
CID 58080882
Tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 58793939
Tert-butyl 1-(6-fluoro-3-(pyridin-2-yl) quinolin-2-yl)ethylcarbamate
CID 59634676
Tert-butyl 1-(4-(dimethylamino)-6-fluoro-3-(pyridin-2-yl)quinolin-2-yl)ethylcarbamate
CID 59634690
tert-butyl N-[1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate
CID 59634726
ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate
CID 59706699

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate (CID 176956935) is tert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate is Cc1cc(-c2cc(-c3ccc4cnc(CNC(=O)OC(C)(C)C)cc4c3F)ccn2)cc(C)n1.
What is the InChIKey of tert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate?
The InChIKey is AAPDRENQRKXQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-16-10-20(11-17(2)32-16)24-12-18(8-9-29-24)22-7-6-19-14-30-21(13-23(19)25(22)28)15-31-26(33)34-27(3,4)5/h6-14H,15H2,1-5H3,(H,31,33).
What are the key properties of tert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate?
tert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate has a molecular weight of 458.54 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 176956935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).