methyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate

C35H38N6O5 — CID 68962050

IUPACmethyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1c(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12
InChIInChI=1S/C35H38N6O5/c1-35(2,3)46-34(44)38-25-14-10-18-39(20-25)31-28(33(43)45-4)29-30(41(31)19-23-11-6-5-7-12-23)32(42)40(22-37-29)21-27-26-15-9-8-13-24(26)16-17-36-27/h5-9,11-13,15-17,22,25H,10,14,18-21H2,1-4H3,(H,38,44)/t25-/m0/s1
InChIKeyJHEPPZPTWOLVCE-VWLOTQADSA-N
MW622.73 g/mol
LogP5.12
Rot. Bonds7

About methyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate

methyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 68962050) has the molecular formula C35H38N6O5 and a molecular weight of 622.73 g/mol. Its IUPAC name is methyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID68962050
Molecular FormulaC35H38N6O5
Molecular Weight622.73 g/mol
Exact Mass622.29
IUPAC Namemethyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1c(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12
InChIInChI=1S/C35H38N6O5/c1-35(2,3)46-34(44)38-25-14-10-18-39(20-25)31-28(33(43)45-4)29-30(41(31)19-23-11-6-5-7-12-23)32(42)40(22-37-29)21-27-26-15-9-8-13-24(26)16-17-36-27/h5-9,11-13,15-17,22,25H,10,14,18-21H2,1-4H3,(H,38,44)/t25-/m0/s1
InChIKeyJHEPPZPTWOLVCE-VWLOTQADSA-N
XLogP5.12
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate 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 methyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 68962050) is methyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate is COC(=O)c1c(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.
What is the InChIKey of methyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is JHEPPZPTWOLVCE-VWLOTQADSA-N. The full InChI is InChI=1S/C35H38N6O5/c1-35(2,3)46-34(44)38-25-14-10-18-39(20-25)31-28(33(43)45-4)29-30(41(31)19-23-11-6-5-7-12-23)32(42)40(22-37-29)21-27-26-15-9-8-13-24(26)16-17-36-27/h5-9,11-13,15-17,22,25H,10,14,18-21H2,1-4H3,(H,38,44)/t25-/m0/s1.
What are the key properties of methyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?
methyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 622.73 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-3-(isoquinolin-1-ylmethyl)-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 68962050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).