(5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone

C26H30N4O — CID 53160687

IUPAC(5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESCn1c(C(=O)N2CCN(c3ccccc3)CC2)cc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C26H30N4O/c1-27-24-12-13-28(19-21-8-4-2-5-9-21)20-22(24)18-25(27)26(31)30-16-14-29(15-17-30)23-10-6-3-7-11-23/h2-11,18H,12-17,19-20H2,1H3
InChIKeyGTKKZLWNSVHKMR-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.55
Rot. Bonds4

About (5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone

(5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 53160687) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is (5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID53160687
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name(5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESCn1c(C(=O)N2CCN(c3ccccc3)CC2)cc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C26H30N4O/c1-27-24-12-13-28(19-21-8-4-2-5-9-21)20-22(24)18-25(27)26(31)30-16-14-29(15-17-30)23-10-6-3-7-11-23/h2-11,18H,12-17,19-20H2,1H3
InChIKeyGTKKZLWNSVHKMR-UHFFFAOYSA-N
XLogP3.55
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone (CID 53160687) is (5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone is Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of (5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is GTKKZLWNSVHKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-27-24-12-13-28(19-21-8-4-2-5-9-21)20-22(24)18-25(27)26(31)30-16-14-29(15-17-30)23-10-6-3-7-11-23/h2-11,18H,12-17,19-20H2,1H3.
What are the key properties of (5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone?
(5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 414.55 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-2-yl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 53160687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).