tert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C29H33ClFN5O4 — CID 146499306

IUPACtert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CCNCC4)ncc3c(Cl)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C29H33ClFN5O4/c1-16-20(14-33-22-6-5-11-36(26(16)22)28(38)40-29(2,3)4)19-12-17-13-23(34-15-21(17)24(30)25(19)31)35-27(37)39-18-7-9-32-10-8-18/h12-15,18,32H,5-11H2,1-4H3,(H,34,35,37)
InChIKeyLZRCUWPXGZNTAG-UHFFFAOYSA-N
MW570.07 g/mol
LogP6.39
Rot. Bonds3

About tert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

tert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 146499306) has the molecular formula C29H33ClFN5O4 and a molecular weight of 570.07 g/mol. Its IUPAC name is tert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID146499306
Molecular FormulaC29H33ClFN5O4
Molecular Weight570.07 g/mol
Exact Mass569.22
IUPAC Nametert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CCNCC4)ncc3c(Cl)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C29H33ClFN5O4/c1-16-20(14-33-22-6-5-11-36(26(16)22)28(38)40-29(2,3)4)19-12-17-13-23(34-15-21(17)24(30)25(19)31)35-27(37)39-18-7-9-32-10-8-18/h12-15,18,32H,5-11H2,1-4H3,(H,34,35,37)
InChIKeyLZRCUWPXGZNTAG-UHFFFAOYSA-N
XLogP6.39
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.07
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 146499306) is tert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is Cc1c(-c2cc3cc(NC(=O)OC4CCNCC4)ncc3c(Cl)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is LZRCUWPXGZNTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O4/c1-16-20(14-33-22-6-5-11-36(26(16)22)28(38)40-29(2,3)4)19-12-17-13-23(34-15-21(17)24(30)25(19)31)35-27(37)39-18-7-9-32-10-8-18/h12-15,18,32H,5-11H2,1-4H3,(H,34,35,37).
What are the key properties of tert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
tert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 570.07 g/mol, XLogP of 6.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[8-chloro-7-fluoro-3-(piperidin-4-yloxycarbonylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 146499306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).