3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one

C28H41N3O3 — CID 159747048

IUPAC3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one
SMILESCCCCN1CCN(CC2CCc3c(c4ccccc4n3CCCCCC(=O)CO)C2=O)CC1
InChIInChI=1S/C28H41N3O3/c1-2-3-14-29-16-18-30(19-17-29)20-22-12-13-26-27(28(22)34)24-10-6-7-11-25(24)31(26)15-8-4-5-9-23(33)21-32/h6-7,10-11,22,32H,2-5,8-9,12-21H2,1H3
InChIKeyNDEAWNQAQOLSCZ-UHFFFAOYSA-N
MW467.65 g/mol
LogP3.93
Rot. Bonds12

About 3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one

3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one (PubChem CID 159747048) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is 3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound Name3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one
PubChem CID159747048
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC Name3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one
SMILESCCCCN1CCN(CC2CCc3c(c4ccccc4n3CCCCCC(=O)CO)C2=O)CC1
InChIInChI=1S/C28H41N3O3/c1-2-3-14-29-16-18-30(19-17-29)20-22-12-13-26-27(28(22)34)24-10-6-7-11-25(24)31(26)15-8-4-5-9-23(33)21-32/h6-7,10-11,22,32H,2-5,8-9,12-21H2,1H3
InChIKeyNDEAWNQAQOLSCZ-UHFFFAOYSA-N
XLogP3.93
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2,6-dimethylmorpholin-4-yl)methyl]-6-fluoro-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one
CID 159671184
tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate
CID 71526019
3-[(4-butylpiperazin-1-yl)methyl]-6-fluoro-1,2,3,9-tetrahydrocarbazol-4-one
CID 150024970
6-(4-acetylpiperazin-1-yl)-1-carbazol-9-ylhexan-1-one
CID 122483222
2-(imidazol-1-ylmethyl)-9-pentyl-3,4-dihydro-2H-carbazol-1-one
CID 67919532
(Z)-but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 14233908
but-2-enedioic acid;9-(cyclopentylmethyl)-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 70081336
4-[[6-fluoro-3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-9-yl]methyl]-N-hydroxybenzamide
CID 71526559
1-hexadecylpyridin-1-ium;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;chloride
CID 174797533
5-(4-acetylpiperazin-1-yl)-1-carbazol-9-ylpentan-1-one
CID 122483226
6-[4-(4-benzylpiperazin-1-yl)butyl]-2,3,4,5-tetrahydroazepino[4,3-b]indol-1-one
CID 177373671
1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one
CID 122367612

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one?
The IUPAC name of 3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one (CID 159747048) is 3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one.
What is the SMILES notation for 3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one?
The canonical SMILES for 3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one is CCCCN1CCN(CC2CCc3c(c4ccccc4n3CCCCCC(=O)CO)C2=O)CC1.
What is the InChIKey of 3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is NDEAWNQAQOLSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-2-3-14-29-16-18-30(19-17-29)20-22-12-13-26-27(28(22)34)24-10-6-7-11-25(24)31(26)15-8-4-5-9-23(33)21-32/h6-7,10-11,22,32H,2-5,8-9,12-21H2,1H3.
What are the key properties of 3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one?
3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 467.65 g/mol, XLogP of 3.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butylpiperazin-1-yl)methyl]-9-(7-hydroxy-6-oxoheptyl)-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 159747048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).