1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone

C31H38N4O2 — CID 10228687

IUPAC1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone
SMILESCC(=O)n1ccc2c(N3CCN(CC4CCc5ccccc5N4C(=O)C4CCCCC4)CC3)cccc21
InChIInChI=1S/C31H38N4O2/c1-23(36)34-17-16-27-29(12-7-13-30(27)34)33-20-18-32(19-21-33)22-26-15-14-24-8-5-6-11-28(24)35(26)31(37)25-9-3-2-4-10-25/h5-8,11-13,16-17,25-26H,2-4,9-10,14-15,18-22H2,1H3
InChIKeyNWNNMHFUXRIMJR-UHFFFAOYSA-N
MW498.67 g/mol
LogP5.35
Rot. Bonds4

About 1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone

1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone (PubChem CID 10228687) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone
PubChem CID10228687
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC Name1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone
SMILESCC(=O)n1ccc2c(N3CCN(CC4CCc5ccccc5N4C(=O)C4CCCCC4)CC3)cccc21
InChIInChI=1S/C31H38N4O2/c1-23(36)34-17-16-27-29(12-7-13-30(27)34)33-20-18-32(19-21-33)22-26-15-14-24-8-5-6-11-28(24)35(26)31(37)25-9-3-2-4-10-25/h5-8,11-13,16-17,25-26H,2-4,9-10,14-15,18-22H2,1H3
InChIKeyNWNNMHFUXRIMJR-UHFFFAOYSA-N
XLogP5.35
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone (CID 10228687) is 1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone is CC(=O)n1ccc2c(N3CCN(CC4CCc5ccccc5N4C(=O)C4CCCCC4)CC3)cccc21.
What is the InChIKey of 1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone?
The InChIKey is NWNNMHFUXRIMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-23(36)34-17-16-27-29(12-7-13-30(27)34)33-20-18-32(19-21-33)22-26-15-14-24-8-5-6-11-28(24)35(26)31(37)25-9-3-2-4-10-25/h5-8,11-13,16-17,25-26H,2-4,9-10,14-15,18-22H2,1H3.
What are the key properties of 1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone?
1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone has a molecular weight of 498.67 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone is sourced from PubChem (CID 10228687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).