1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid

C34H41N7O5 — CID 134474251

IUPAC1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCOc1ccc(Cn2nc(N3CCCc4cc(C(=O)O)ccc43)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C34H41N7O5/c1-33(2,3)46-32(44)37-34(4)14-17-39(18-15-34)27-20-35-28-29(36-27)41(21-22-8-11-25(45-5)12-9-22)38-30(28)40-16-6-7-23-19-24(31(42)43)10-13-26(23)40/h8-13,19-20H,6-7,14-18,21H2,1-5H3,(H,37,44)(H,42,43)
InChIKeyAUFVLPMEFRTHJI-UHFFFAOYSA-N
MW627.75 g/mol
LogP5.55
Rot. Bonds7

About 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid

1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 134474251) has the molecular formula C34H41N7O5 and a molecular weight of 627.75 g/mol. Its IUPAC name is 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID134474251
Molecular FormulaC34H41N7O5
Molecular Weight627.75 g/mol
Exact Mass627.32
IUPAC Name1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCOc1ccc(Cn2nc(N3CCCc4cc(C(=O)O)ccc43)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C34H41N7O5/c1-33(2,3)46-32(44)37-34(4)14-17-39(18-15-34)27-20-35-28-29(36-27)41(21-22-8-11-25(45-5)12-9-22)38-30(28)40-16-6-7-23-19-24(31(42)43)10-13-26(23)40/h8-13,19-20H,6-7,14-18,21H2,1-5H3,(H,37,44)(H,42,43)
InChIKeyAUFVLPMEFRTHJI-UHFFFAOYSA-N
XLogP5.55
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 134474251) is 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid is COc1ccc(Cn2nc(N3CCCc4cc(C(=O)O)ccc43)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.
What is the InChIKey of 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is AUFVLPMEFRTHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O5/c1-33(2,3)46-32(44)37-34(4)14-17-39(18-15-34)27-20-35-28-29(36-27)41(21-22-8-11-25(45-5)12-9-22)38-30(28)40-16-6-7-23-19-24(31(42)43)10-13-26(23)40/h8-13,19-20H,6-7,14-18,21H2,1-5H3,(H,37,44)(H,42,43).
What are the key properties of 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 627.75 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 134474251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).