1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid

C35H43N7O5 — CID 135388784

IUPAC1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESCOc1ccc(Cn2nc(N3CCCc4c(C(=O)O)cccc43)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C35H43N7O5/c1-34(2,3)47-33(45)37-22-35(4)15-18-40(19-16-35)28-20-36-29-30(38-28)42(21-23-11-13-24(46-5)14-12-23)39-31(29)41-17-7-9-25-26(32(43)44)8-6-10-27(25)41/h6,8,10-14,20H,7,9,15-19,21-22H2,1-5H3,(H,37,45)(H,43,44)
InChIKeyFDPWFTNTUGDKJE-UHFFFAOYSA-N
MW641.77 g/mol
LogP5.80
Rot. Bonds8

About 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid

1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid (PubChem CID 135388784) has the molecular formula C35H43N7O5 and a molecular weight of 641.77 g/mol. Its IUPAC name is 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
PubChem CID135388784
Molecular FormulaC35H43N7O5
Molecular Weight641.77 g/mol
Exact Mass641.33
IUPAC Name1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESCOc1ccc(Cn2nc(N3CCCc4c(C(=O)O)cccc43)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C35H43N7O5/c1-34(2,3)47-33(45)37-22-35(4)15-18-40(19-16-35)28-20-36-29-30(38-28)42(21-23-11-13-24(46-5)14-12-23)39-31(29)41-17-7-9-25-26(32(43)44)8-6-10-27(25)41/h6,8,10-14,20H,7,9,15-19,21-22H2,1-5H3,(H,37,45)(H,43,44)
InChIKeyFDPWFTNTUGDKJE-UHFFFAOYSA-N
XLogP5.80
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid (CID 135388784) is 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid.
What is the SMILES notation for 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The canonical SMILES for 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid is COc1ccc(Cn2nc(N3CCCc4c(C(=O)O)cccc43)c3ncc(N4CCC(C)(CNC(=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]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The InChIKey is FDPWFTNTUGDKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O5/c1-34(2,3)47-33(45)37-22-35(4)15-18-40(19-16-35)28-20-36-29-30(38-28)42(21-23-11-13-24(46-5)14-12-23)39-31(29)41-17-7-9-25-26(32(43)44)8-6-10-27(25)41/h6,8,10-14,20H,7,9,15-19,21-22H2,1-5H3,(H,37,45)(H,43,44).
What are the key properties of 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid has a molecular weight of 641.77 g/mol, XLogP of 5.80, 8 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]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 135388784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).