tert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate

C26H25ClN4O4 — CID 91408278

IUPACtert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C2C(=Nc3[nH]ncc3C2c2cccc(Oc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C26H25ClN4O4/c1-26(2,3)35-25(33)31-13-20-23(21(32)14-31)22(19-12-28-30-24(19)29-20)15-5-4-6-18(11-15)34-17-9-7-16(27)8-10-17/h4-12,22-23H,13-14H2,1-3H3,(H,28,30)
InChIKeyJONHMFHFUCHFLX-UHFFFAOYSA-N
MW492.96 g/mol
LogP5.51
Rot. Bonds3

About tert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate

tert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate (PubChem CID 91408278) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate
PubChem CID91408278
Molecular FormulaC26H25ClN4O4
Molecular Weight492.96 g/mol
Exact Mass492.16
IUPAC Nametert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C2C(=Nc3[nH]ncc3C2c2cccc(Oc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C26H25ClN4O4/c1-26(2,3)35-25(33)31-13-20-23(21(32)14-31)22(19-12-28-30-24(19)29-20)15-5-4-6-18(11-15)34-17-9-7-16(27)8-10-17/h4-12,22-23H,13-14H2,1-3H3,(H,28,30)
InChIKeyJONHMFHFUCHFLX-UHFFFAOYSA-N
XLogP5.51
TPSA96.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-[[(4S,5S)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate
CID 59485677
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tert-butyl 3-[4-(2,1,3-benzoxadiazol-4-yl)-5-cyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylate
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CID 69356093
tert-butyl 4-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate (CID 91408278) is tert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate is CC(C)(C)OC(=O)N1CC(=O)C2C(=Nc3[nH]ncc3C2c2cccc(Oc3ccc(Cl)cc3)c2)C1.
What is the InChIKey of tert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate?
The InChIKey is JONHMFHFUCHFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-26(2,3)35-25(33)31-13-20-23(21(32)14-31)22(19-12-28-30-24(19)29-20)15-5-4-6-18(11-15)34-17-9-7-16(27)8-10-17/h4-12,22-23H,13-14H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate?
tert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate has a molecular weight of 492.96 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-chlorophenoxy)phenyl]-5-oxo-4,4a,6,8-tetrahydro-1H-pyrazolo[5,4-b][1,7]naphthyridine-7-carboxylate is sourced from PubChem (CID 91408278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).