3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone

C24H33N3O3 — CID 146074949

IUPAC3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone
SMILESCN1CCN(CC#CCOC2CCN(C(=O)C3CCc4ccccc4O3)CC2)CC1
InChIInChI=1S/C24H33N3O3/c1-25-15-17-26(18-16-25)12-4-5-19-29-21-10-13-27(14-11-21)24(28)23-9-8-20-6-2-3-7-22(20)30-23/h2-3,6-7,21,23H,8-19H2,1H3
InChIKeyCECGNTVEVHYIKJ-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.64
Rot. Bonds4

About 3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone

3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone (PubChem CID 146074949) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone
PubChem CID146074949
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone
SMILESCN1CCN(CC#CCOC2CCN(C(=O)C3CCc4ccccc4O3)CC2)CC1
InChIInChI=1S/C24H33N3O3/c1-25-15-17-26(18-16-25)12-4-5-19-29-21-10-13-27(14-11-21)24(28)23-9-8-20-6-2-3-7-22(20)30-23/h2-3,6-7,21,23H,8-19H2,1H3
InChIKeyCECGNTVEVHYIKJ-UHFFFAOYSA-N
XLogP1.64
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2H-chromen-2-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346744
[(2S)-3,4-dihydro-2H-chromen-2-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 95725078
3,4-dihydro-2H-chromen-2-yl-[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122334181
8-(3,4-dihydro-2H-chromene-2-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
CID 72847937
7-[4-(3,4-dihydro-2H-chromene-2-carbonyl)piperazin-1-yl]-3-methylquinazolin-4-one
CID 126896825
7-[4-(3,4-dihydro-2H-chromene-2-carbonyl)piperazin-1-yl]-3-(2-methoxyethyl)quinazolin-4-one
CID 126898994
2-methylpropyl 3,4-dihydro-2H-chromene-2-carboxylate
CID 11031797
1-[(2S)-3,4-dihydro-2H-chromen-2-yl]propan-1-one
CID 158725223
(4-benzylpiperazin-1-yl)-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9071498
2,3-dihydro-1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545517
[4-(5-aminopentyl)piperazin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
CID 168813718
1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine
CID 154575633

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone (CID 146074949) is 3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone is CN1CCN(CC#CCOC2CCN(C(=O)C3CCc4ccccc4O3)CC2)CC1.
What is the InChIKey of 3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone?
The InChIKey is CECGNTVEVHYIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-25-15-17-26(18-16-25)12-4-5-19-29-21-10-13-27(14-11-21)24(28)23-9-8-20-6-2-3-7-22(20)30-23/h2-3,6-7,21,23H,8-19H2,1H3.
What are the key properties of 3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone?
3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone has a molecular weight of 411.55 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-2-yl-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 146074949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).