1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid

C25H28N6O3 — CID 68724014

IUPAC1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCCN1Cc2c(NCc3cnc4ccccc4c3)nc(N3CCC(C(=O)O)CC3)nc2C1=O
InChIInChI=1S/C25H28N6O3/c1-2-9-31-15-19-21(23(31)32)28-25(30-10-7-17(8-11-30)24(33)34)29-22(19)27-14-16-12-18-5-3-4-6-20(18)26-13-16/h3-6,12-13,17H,2,7-11,14-15H2,1H3,(H,33,34)(H,27,28,29)
InChIKeyRWWJLAXJOBZHJN-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.30
Rot. Bonds7

About 1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 68724014) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID68724014
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCCN1Cc2c(NCc3cnc4ccccc4c3)nc(N3CCC(C(=O)O)CC3)nc2C1=O
InChIInChI=1S/C25H28N6O3/c1-2-9-31-15-19-21(23(31)32)28-25(30-10-7-17(8-11-30)24(33)34)29-22(19)27-14-16-12-18-5-3-4-6-20(18)26-13-16/h3-6,12-13,17H,2,7-11,14-15H2,1H3,(H,33,34)(H,27,28,29)
InChIKeyRWWJLAXJOBZHJN-UHFFFAOYSA-N
XLogP3.30
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 68724014) is 1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid is CCCN1Cc2c(NCc3cnc4ccccc4c3)nc(N3CCC(C(=O)O)CC3)nc2C1=O.
What is the InChIKey of 1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is RWWJLAXJOBZHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-2-9-31-15-19-21(23(31)32)28-25(30-10-7-17(8-11-30)24(33)34)29-22(19)27-14-16-12-18-5-3-4-6-20(18)26-13-16/h3-6,12-13,17H,2,7-11,14-15H2,1H3,(H,33,34)(H,27,28,29).
What are the key properties of 1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 460.54 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-oxo-6-propyl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68724014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).