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

C33H36ClN7O3 — CID 57499700

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

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride (PubChem CID 57499700) has the molecular formula C33H36ClN7O3 and a molecular weight of 614.15 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
• PubChem CID: 57499700
• Molecular Formula: C33H36ClN7O3
• Molecular Weight: 614.15 g/mol
• Exact Mass: 613.26
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
• SMILES: Cl.N[C@H]1CCCN(c2c(C(=O)N3CCOCC3)c3ncn(Cc4nccc5ccccc45)c(=O)c3n2Cc2ccccc2)C1
• InChI: InChI=1S/C33H35N7O3.ClH/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;1H/t25-;/m0./s1
• InChIKey: BPCLZXGDQZZELL-UQIIZPHYSA-N
• XLogP: 3.66
• TPSA: 111.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.15
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride?

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride (CID 57499700) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride.

What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride?

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride is Cl.N[C@H]1CCCN(c2c(C(=O)N3CCOCC3)c3ncn(Cc4nccc5ccccc45)c(=O)c3n2Cc2ccccc2)C1.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride?

The InChIKey is BPCLZXGDQZZELL-UQIIZPHYSA-N. The full InChI is InChI=1S/C33H35N7O3.ClH/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;1H/t25-;/m0./s1.

What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride?

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride has a molecular weight of 614.15 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 57499700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).