1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone

C21H26N4O — CID 71472159

IUPAC1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3cnc(Cc4ccccc4)cc32)CCN1
InChIInChI=1S/C21H26N4O/c1-16-14-24(10-8-22-16)15-21(26)25-9-7-18-13-23-19(12-20(18)25)11-17-5-3-2-4-6-17/h2-6,12-13,16,22H,7-11,14-15H2,1H3/t16-/m1/s1
InChIKeyHBFPWPHNKXMOGP-MRXNPFEDSA-N
MW350.47 g/mol
LogP1.86
Rot. Bonds4

About 1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone

1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (PubChem CID 71472159) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
PubChem CID71472159
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3cnc(Cc4ccccc4)cc32)CCN1
InChIInChI=1S/C21H26N4O/c1-16-14-24(10-8-22-16)15-21(26)25-9-7-18-13-23-19(12-20(18)25)11-17-5-3-2-4-6-17/h2-6,12-13,16,22H,7-11,14-15H2,1H3/t16-/m1/s1
InChIKeyHBFPWPHNKXMOGP-MRXNPFEDSA-N
XLogP1.86
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (CID 71472159) is 1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CCc3cnc(Cc4ccccc4)cc32)CCN1.
What is the InChIKey of 1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is HBFPWPHNKXMOGP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N4O/c1-16-14-24(10-8-22-16)15-21(26)25-9-7-18-13-23-19(12-20(18)25)11-17-5-3-2-4-6-17/h2-6,12-13,16,22H,7-11,14-15H2,1H3/t16-/m1/s1.
What are the key properties of 1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 350.47 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 71472159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).