methyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate

C22H31N3O5 — CID 154817776

IUPACmethyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CC2(O)CCCN(C(=O)c3ccc4c(c3)CCCO4)C2)CC1
InChIInChI=1S/C22H31N3O5/c1-29-21(27)24-11-9-23(10-12-24)15-22(28)7-3-8-25(16-22)20(26)18-5-6-19-17(14-18)4-2-13-30-19/h5-6,14,28H,2-4,7-13,15-16H2,1H3
InChIKeyNDSGZUACRMEDHQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.36
Rot. Bonds3

About methyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate

methyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 154817776) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate
PubChem CID154817776
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Namemethyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CC2(O)CCCN(C(=O)c3ccc4c(c3)CCCO4)C2)CC1
InChIInChI=1S/C22H31N3O5/c1-29-21(27)24-11-9-23(10-12-24)15-22(28)7-3-8-25(16-22)20(26)18-5-6-19-17(14-18)4-2-13-30-19/h5-6,14,28H,2-4,7-13,15-16H2,1H3
InChIKeyNDSGZUACRMEDHQ-UHFFFAOYSA-N
XLogP1.36
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
(5R)-9-(3,4-dihydro-2H-chromene-6-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 125174105
4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110813648
3,7-bis(3,4-dihydro-2H-chromene-6-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 142768959
(6R)-4-(3,4-dihydro-2H-chromene-6-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97119506
methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808701
(5R)-2-(3,4-dihydro-2H-chromene-6-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97124790
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
3,4-dihydro-2H-chromen-6-yl-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802138
3,4-dihydro-2H-chromen-6-yl-(4-hydroxypiperidin-1-yl)methanone
CID 82485167
(5R)-9-(2,3-dihydro-1-benzofuran-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95714799
N-cyclopentyl-4-(3,4-dihydro-2H-chromene-6-carbonyl)piperazine-1-carboxamide
CID 110812686

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate (CID 154817776) is methyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(CC2(O)CCCN(C(=O)c3ccc4c(c3)CCCO4)C2)CC1.
What is the InChIKey of methyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is NDSGZUACRMEDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-29-21(27)24-11-9-23(10-12-24)15-22(28)7-3-8-25(16-22)20(26)18-5-6-19-17(14-18)4-2-13-30-19/h5-6,14,28H,2-4,7-13,15-16H2,1H3.
What are the key properties of methyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate?
methyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 154817776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).