[(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone

C24H32N2O3 — CID 169422353

IUPAC[(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@@H]2C[C@H]3CCN(C(=O)c4ccc5c(c4)CCCO5)C[C@H]32)CC1
InChIInChI=1S/C24H32N2O3/c1-16-6-9-25(10-7-16)24(28)20-14-17-8-11-26(15-21(17)20)23(27)19-4-5-22-18(13-19)3-2-12-29-22/h4-5,13,16-17,20-21H,2-3,6-12,14-15H2,1H3/t17-,20-,21-/m1/s1
InChIKeyGJGYAOUVFUVWFR-DUXKGJEZSA-N
MW396.53 g/mol
LogP3.37
Rot. Bonds2

About [(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone

[(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 169422353) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is [(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID169422353
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name[(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@@H]2C[C@H]3CCN(C(=O)c4ccc5c(c4)CCCO5)C[C@H]32)CC1
InChIInChI=1S/C24H32N2O3/c1-16-6-9-25(10-7-16)24(28)20-14-17-8-11-26(15-21(17)20)23(27)19-4-5-22-18(13-19)3-2-12-29-22/h4-5,13,16-17,20-21H,2-3,6-12,14-15H2,1H3/t17-,20-,21-/m1/s1
InChIKeyGJGYAOUVFUVWFR-DUXKGJEZSA-N
XLogP3.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

3,4-dihydro-2H-chromen-6-yl-(4-hydroxypiperidin-1-yl)methanone
CID 82485167
1-(3,4-dihydro-2H-chromene-6-carbonyl)piperidine-4-carboxamide
CID 110693355
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone
CID 72849140
2,3-dihydro-1-benzofuran-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 86985261
3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70753831
5-[4-(3,4-dihydro-2H-chromene-6-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816231
2,3-dihydro-1-benzofuran-5-yl-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
CID 86824775
N-cyclopentyl-4-(3,4-dihydro-2H-chromene-6-carbonyl)piperazine-1-carboxamide
CID 110812686
3,4-dihydro-2H-chromen-6-yl-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 126432495
3,4-dihydro-2H-chromen-6-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 119073914
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558

Frequently Asked Questions

What is the IUPAC name of [(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone (CID 169422353) is [(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)[C@@H]2C[C@H]3CCN(C(=O)c4ccc5c(c4)CCCO5)C[C@H]32)CC1.
What is the InChIKey of [(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is GJGYAOUVFUVWFR-DUXKGJEZSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-16-6-9-25(10-7-16)24(28)20-14-17-8-11-26(15-21(17)20)23(27)19-4-5-22-18(13-19)3-2-12-29-22/h4-5,13,16-17,20-21H,2-3,6-12,14-15H2,1H3/t17-,20-,21-/m1/s1.
What are the key properties of [(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone?
[(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 396.53 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,8R)-3-(3,4-dihydro-2H-chromene-6-carbonyl)-3-azabicyclo[4.2.0]octan-8-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 169422353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).