3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one

C18H21NO4 — CID 2146242

IUPAC3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(=O)oc12
InChIInChI=1S/C18H21NO4/c1-11-7-12(2)10-19(9-11)17(20)14-8-13-5-4-6-15(22-3)16(13)23-18(14)21/h4-6,8,11-12H,7,9-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyLBQSKMGZOMNPFR-RYUDHWBXSA-N
MW315.37 g/mol
LogP2.92
Rot. Bonds2

About 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one

3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one (PubChem CID 2146242) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
PubChem CID2146242
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(=O)oc12
InChIInChI=1S/C18H21NO4/c1-11-7-12(2)10-19(9-11)17(20)14-8-13-5-4-6-15(22-3)16(13)23-18(14)21/h4-6,8,11-12H,7,9-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyLBQSKMGZOMNPFR-RYUDHWBXSA-N
XLogP2.92
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one
CID 121154869
3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 3238543
3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 1070822
3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one
CID 3137792
8-methoxy-3-[(3R)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 99987932
8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one
CID 32903287
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 1045007
3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one
CID 122273296
3-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-8-methoxychromen-2-one
CID 121017574

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one (CID 2146242) is 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one is COc1cccc2cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(=O)oc12.
What is the InChIKey of 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one?
The InChIKey is LBQSKMGZOMNPFR-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11-7-12(2)10-19(9-11)17(20)14-8-13-5-4-6-15(22-3)16(13)23-18(14)21/h4-6,8,11-12H,7,9-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one?
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one has a molecular weight of 315.37 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one is sourced from PubChem (CID 2146242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).