6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate

C61H68N10O10 — CID 161020593

About 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 161020593) has the molecular formula C61H68N10O10 and a molecular weight of 1101.27 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate
• PubChem CID: 161020593
• Molecular Formula: C61H68N10O10
• Molecular Weight: 1101.27 g/mol
• Exact Mass: 1100.51
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate
• SMILES: COC(=O)c1c(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)n(Cc2ccccc2)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12.COc1cccc(C(=O)Cn2cnc3cc(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)c1
• InChI: InChI=1S/C34H39N5O7.C27H29N5O3/c1-34(2,3)46-33(43)36-24-14-10-16-37(19-24)30-27(32(42)45-5)28-29(39(30)18-22-11-7-6-8-12-22)31(41)38(21-35-28)20-26(40)23-13-9-15-25(17-23)44-4;1-35-22-11-5-9-20(13-22)24(33)17-31-18-29-23-14-25(30-12-6-10-21(28)16-30)32(26(23)27(31)34)15-19-7-3-2-4-8-19/h6-9,11-13,15,17,21,24H,10,14,16,18-20H2,1-5H3,(H,36,43);2-5,7-9,11,13-14,18,21H,6,10,12,15-17,28H2,1H3/t24-;21-/m00/s1
• InChIKey: TYHSYAUNXCIKAG-SZPPVXOUSA-N
• XLogP: 7.48
• TPSA: 229.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.27
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 161020593) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-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 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-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(CC(=O)c3cccc(OC)c3)cnc12.COc1cccc(C(=O)Cn2cnc3cc(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)c1.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

The InChIKey is TYHSYAUNXCIKAG-SZPPVXOUSA-N. The full InChI is InChI=1S/C34H39N5O7.C27H29N5O3/c1-34(2,3)46-33(43)36-24-14-10-16-37(19-24)30-27(32(42)45-5)28-29(39(30)18-22-11-7-6-8-12-22)31(41)38(21-35-28)20-26(40)23-13-9-15-25(17-23)44-4;1-35-22-11-5-9-20(13-22)24(33)17-31-18-29-23-14-25(30-12-6-10-21(28)16-30)32(26(23)27(31)34)15-19-7-3-2-4-8-19/h6-9,11-13,15,17,21,24H,10,14,16,18-20H2,1-5H3,(H,36,43);2-5,7-9,11,13-14,18,21H,6,10,12,15-17,28H2,1H3/t24-;21-/m00/s1.

What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 1101.27 g/mol, XLogP of 7.48, 16 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one;methyl 5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 161020593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).