1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone

C31H33N5O2 — CID 134808834

IUPAC1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone
SMILESCn1cc(CC(=O)N2CCCc3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)cc32)c2ccccc21
InChIInChI=1S/C31H33N5O2/c1-33-22-25(26-10-5-6-12-28(26)33)19-30(37)36-13-7-11-27-29(36)18-24(20-32-27)31(38)35-16-14-34(15-17-35)21-23-8-3-2-4-9-23/h2-6,8-10,12,18,20,22H,7,11,13-17,19,21H2,1H3
InChIKeyAQXQDCMDLIFRMH-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.05
Rot. Bonds5

About 1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone

1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone (PubChem CID 134808834) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone.

Molecular Properties

Compound Name1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone
PubChem CID134808834
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC Name1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone
SMILESCn1cc(CC(=O)N2CCCc3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)cc32)c2ccccc21
InChIInChI=1S/C31H33N5O2/c1-33-22-25(26-10-5-6-12-28(26)33)19-30(37)36-13-7-11-27-29(36)18-24(20-32-27)31(38)35-16-14-34(15-17-35)21-23-8-3-2-4-9-23/h2-6,8-10,12,18,20,22H,7,11,13-17,19,21H2,1H3
InChIKeyAQXQDCMDLIFRMH-UHFFFAOYSA-N
XLogP4.05
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone?
The IUPAC name of 1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone (CID 134808834) is 1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone.
What is the SMILES notation for 1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone?
The canonical SMILES for 1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone is Cn1cc(CC(=O)N2CCCc3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)cc32)c2ccccc21.
What is the InChIKey of 1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone?
The InChIKey is AQXQDCMDLIFRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-33-22-25(26-10-5-6-12-28(26)33)19-30(37)36-13-7-11-27-29(36)18-24(20-32-27)31(38)35-16-14-34(15-17-35)21-23-8-3-2-4-9-23/h2-6,8-10,12,18,20,22H,7,11,13-17,19,21H2,1H3.
What are the key properties of 1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone?
1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone has a molecular weight of 507.64 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-benzylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-2-(1-methylindol-3-yl)ethanone is sourced from PubChem (CID 134808834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).