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

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCl.N[C@H]1CCCN(c2c(C(=O)N3CCOCC3)c3ncn(Cc4nccc5ccccc45)c(=O)c3n2Cc2ccccc2)C1
InChIInChI=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
InChIKeyBPCLZXGDQZZELL-UQIIZPHYSA-N
MW614.15 g/mol
LogP3.66
Rot. Bonds6

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 Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
PubChem CID57499700
Molecular FormulaC33H36ClN7O3
Molecular Weight614.15 g/mol
Exact Mass613.26
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
SMILESCl.N[C@H]1CCCN(c2c(C(=O)N3CCOCC3)c3ncn(Cc4nccc5ccccc45)c(=O)c3n2Cc2ccccc2)C1
InChIInChI=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
InChIKeyBPCLZXGDQZZELL-UQIIZPHYSA-N
XLogP3.66
TPSA111.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.15
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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