tert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

C28H30ClN5O5 — CID 171523520

IUPACtert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c2c1CCN(c1cc3c(cn1)CCN(C(=O)OC(C)(C)C)C3)C2=O
InChIInChI=1S/C28H30ClN5O5/c1-5-38-26(36)23-21-10-12-33(25(35)24(21)34(31-23)20-8-6-7-19(29)14-20)22-13-18-16-32(11-9-17(18)15-30-22)27(37)39-28(2,3)4/h6-8,13-15H,5,9-12,16H2,1-4H3
InChIKeyDOZNNRKGSFSAFX-UHFFFAOYSA-N
MW552.03 g/mol
LogP4.59
Rot. Bonds4

About tert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

tert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (PubChem CID 171523520) has the molecular formula C28H30ClN5O5 and a molecular weight of 552.03 g/mol. Its IUPAC name is tert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
PubChem CID171523520
Molecular FormulaC28H30ClN5O5
Molecular Weight552.03 g/mol
Exact Mass551.19
IUPAC Nametert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c2c1CCN(c1cc3c(cn1)CCN(C(=O)OC(C)(C)C)C3)C2=O
InChIInChI=1S/C28H30ClN5O5/c1-5-38-26(36)23-21-10-12-33(25(35)24(21)34(31-23)20-8-6-7-19(29)14-20)22-13-18-16-32(11-9-17(18)15-30-22)27(37)39-28(2,3)4/h6-8,13-15H,5,9-12,16H2,1-4H3
InChIKeyDOZNNRKGSFSAFX-UHFFFAOYSA-N
XLogP4.59
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.03
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The IUPAC name of tert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate (CID 171523520) is tert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The canonical SMILES for tert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2)c2c1CCN(c1cc3c(cn1)CCN(C(=O)OC(C)(C)C)C3)C2=O.
What is the InChIKey of tert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
The InChIKey is DOZNNRKGSFSAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O5/c1-5-38-26(36)23-21-10-12-33(25(35)24(21)34(31-23)20-8-6-7-19(29)14-20)22-13-18-16-32(11-9-17(18)15-30-22)27(37)39-28(2,3)4/h6-8,13-15H,5,9-12,16H2,1-4H3.
What are the key properties of tert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate?
tert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate has a molecular weight of 552.03 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[1-(3-chlorophenyl)-3-ethoxycarbonyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate is sourced from PubChem (CID 171523520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).