methyl 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-carboxylate

C36H45N7O5 — CID 135388845

IUPACmethyl 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-carboxylate
SMILESCOC(=O)c1cccc2c1CCCN2c1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(CNC(=O)OC(C)(C)C)CC3)cnc12
InChIInChI=1S/C36H45N7O5/c1-35(2,3)48-34(45)38-23-36(4)16-19-41(20-17-36)29-21-37-30-31(39-29)43(22-24-12-14-25(46-5)15-13-24)40-32(30)42-18-8-10-26-27(33(44)47-6)9-7-11-28(26)42/h7,9,11-15,21H,8,10,16-20,22-23H2,1-6H3,(H,38,45)
InChIKeyNTXATJNUYDIVBT-UHFFFAOYSA-N
MW655.80 g/mol
LogP5.89
Rot. Bonds8

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 135388845) has the molecular formula C36H45N7O5 and a molecular weight of 655.80 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

Compound Namemethyl 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-carboxylate
PubChem CID135388845
Molecular FormulaC36H45N7O5
Molecular Weight655.80 g/mol
Exact Mass655.35
IUPAC Namemethyl 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-carboxylate
SMILESCOC(=O)c1cccc2c1CCCN2c1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(CNC(=O)OC(C)(C)C)CC3)cnc12
InChIInChI=1S/C36H45N7O5/c1-35(2,3)48-34(45)38-23-36(4)16-19-41(20-17-36)29-21-37-30-31(39-29)43(22-24-12-14-25(46-5)15-13-24)40-32(30)42-18-8-10-26-27(33(44)47-6)9-7-11-28(26)42/h7,9,11-15,21H,8,10,16-20,22-23H2,1-6H3,(H,38,45)
InChIKeyNTXATJNUYDIVBT-UHFFFAOYSA-N
XLogP5.89
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?
The IUPAC name of methyl 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-carboxylate (CID 135388845) is methyl 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-carboxylate.
What is the SMILES notation for methyl 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-carboxylate?
The canonical SMILES for methyl 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-carboxylate is COC(=O)c1cccc2c1CCCN2c1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(CNC(=O)OC(C)(C)C)CC3)cnc12.
What is the InChIKey of methyl 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-carboxylate?
The InChIKey is NTXATJNUYDIVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O5/c1-35(2,3)48-34(45)38-23-36(4)16-19-41(20-17-36)29-21-37-30-31(39-29)43(22-24-12-14-25(46-5)15-13-24)40-32(30)42-18-8-10-26-27(33(44)47-6)9-7-11-28(26)42/h7,9,11-15,21H,8,10,16-20,22-23H2,1-6H3,(H,38,45).
What are the key properties of methyl 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-carboxylate?
methyl 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-carboxylate has a molecular weight of 655.80 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-carboxylate is sourced from PubChem (CID 135388845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).