6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one

C33H35N7O3 — CID 68966872

IUPAC6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one
SMILESNC1CCCN(c2c(C(=O)N3CCOCC3)c3ncn(Cc4nccc5ccccc45)c(=O)c3n2Cc2ccccc2)C1
InChIInChI=1S/C33H35N7O3/c34-25-10-6-14-38(20-25)31-28(32(41)37-15-17-43-18-16-37)29-30(40(31)19-23-7-2-1-3-8-23)33(42)39(22-36-29)21-27-26-11-5-4-9-24(26)12-13-35-27/h1-5,7-9,11-13,22,25H,6,10,14-21,34H2
InChIKeyRYEASKVFMSOAOC-UHFFFAOYSA-N
MW577.69 g/mol
LogP3.24
Rot. Bonds6

About 6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one

6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 68966872) has the molecular formula C33H35N7O3 and a molecular weight of 577.69 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID68966872
Molecular FormulaC33H35N7O3
Molecular Weight577.69 g/mol
Exact Mass577.28
IUPAC Name6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one
SMILESNC1CCCN(c2c(C(=O)N3CCOCC3)c3ncn(Cc4nccc5ccccc45)c(=O)c3n2Cc2ccccc2)C1
InChIInChI=1S/C33H35N7O3/c34-25-10-6-14-38(20-25)31-28(32(41)37-15-17-43-18-16-37)29-30(40(31)19-23-7-2-1-3-8-23)33(42)39(22-36-29)21-27-26-11-5-4-9-24(26)12-13-35-27/h1-5,7-9,11-13,22,25H,6,10,14-21,34H2
InChIKeyRYEASKVFMSOAOC-UHFFFAOYSA-N
XLogP3.24
TPSA111.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.69
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one (CID 68966872) is 6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one is NC1CCCN(c2c(C(=O)N3CCOCC3)c3ncn(Cc4nccc5ccccc45)c(=O)c3n2Cc2ccccc2)C1.
What is the InChIKey of 6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is RYEASKVFMSOAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O3/c34-25-10-6-14-38(20-25)31-28(32(41)37-15-17-43-18-16-37)29-30(40(31)19-23-7-2-1-3-8-23)33(42)39(22-36-29)21-27-26-11-5-4-9-24(26)12-13-35-27/h1-5,7-9,11-13,22,25H,6,10,14-21,34H2.
What are the key properties of 6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one?
6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 577.69 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 68966872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).