6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid

C30H30N4O3 — CID 123663045

IUPAC6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid
SMILESO=C(O)N1C(=O)c2cc(-c3ccncc3)[nH]c2CC1CCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H30N4O3/c35-29-26-19-27(24-13-15-31-16-14-24)32-28(26)18-25(34(29)30(36)37)12-7-17-33(20-22-8-3-1-4-9-22)21-23-10-5-2-6-11-23/h1-6,8-11,13-16,19,25,32H,7,12,17-18,20-21H2,(H,36,37)
InChIKeyDGCZHJICJPIXDM-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.60
Rot. Bonds9

About 6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid

6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid (PubChem CID 123663045) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid
PubChem CID123663045
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid
SMILESO=C(O)N1C(=O)c2cc(-c3ccncc3)[nH]c2CC1CCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H30N4O3/c35-29-26-19-27(24-13-15-31-16-14-24)32-28(26)18-25(34(29)30(36)37)12-7-17-33(20-22-8-3-1-4-9-22)21-23-10-5-2-6-11-23/h1-6,8-11,13-16,19,25,32H,7,12,17-18,20-21H2,(H,36,37)
InChIKeyDGCZHJICJPIXDM-UHFFFAOYSA-N
XLogP5.60
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid?
The IUPAC name of 6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid (CID 123663045) is 6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid?
The canonical SMILES for 6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid is O=C(O)N1C(=O)c2cc(-c3ccncc3)[nH]c2CC1CCCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid?
The InChIKey is DGCZHJICJPIXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c35-29-26-19-27(24-13-15-31-16-14-24)32-28(26)18-25(34(29)30(36)37)12-7-17-33(20-22-8-3-1-4-9-22)21-23-10-5-2-6-11-23/h1-6,8-11,13-16,19,25,32H,7,12,17-18,20-21H2,(H,36,37).
What are the key properties of 6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid?
6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid has a molecular weight of 494.60 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dibenzylamino)propyl]-4-oxo-2-pyridin-4-yl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 123663045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).