(1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C22H27N3O4 — CID 51872879

IUPAC(1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC(Oc4cccnc4)CC2)[C@@H]3C1=O
InChIInChI=1S/C22H27N3O4/c1-14(2)25-13-22-8-5-17(29-22)18(19(22)21(25)27)20(26)24-10-6-15(7-11-24)28-16-4-3-9-23-12-16/h3-5,8-9,12,14-15,17-19H,6-7,10-11,13H2,1-2H3/t17-,18+,19-,22-/m1/s1
InChIKeyYNHOFRONMUMTRR-VQQMMKBISA-N
MW397.48 g/mol
LogP1.64
Rot. Bonds4

About (1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 51872879) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID51872879
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC(Oc4cccnc4)CC2)[C@@H]3C1=O
InChIInChI=1S/C22H27N3O4/c1-14(2)25-13-22-8-5-17(29-22)18(19(22)21(25)27)20(26)24-10-6-15(7-11-24)28-16-4-3-9-23-12-16/h3-5,8-9,12,14-15,17-19H,6-7,10-11,13H2,1-2H3/t17-,18+,19-,22-/m1/s1
InChIKeyYNHOFRONMUMTRR-VQQMMKBISA-N
XLogP1.64
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 110242492
(1R,5S,6R,7S)-4-oxo-3-[(1S)-1-pyridin-3-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 99941001
(1R,5S,6R,7S)-3-methyl-6-(4-pyridin-3-ylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 72851352
(1S,5S,6R,7R)-3-ethyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 95849237
(1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70782116
methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350505
(1S,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088469
(1R,5S,6S,7R)-6-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 124800312
(1R,5S,6R,7S)-4-oxo-3-[(1R)-1-pyridin-4-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 97267857
(1S,5R,6R,7S)-6-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 136828972
(1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133123747
(1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124721896

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 51872879) is (1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CC(C)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCC(Oc4cccnc4)CC2)[C@@H]3C1=O.
What is the InChIKey of (1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is YNHOFRONMUMTRR-VQQMMKBISA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14(2)25-13-22-8-5-17(29-22)18(19(22)21(25)27)20(26)24-10-6-15(7-11-24)28-16-4-3-9-23-12-16/h3-5,8-9,12,14-15,17-19H,6-7,10-11,13H2,1-2H3/t17-,18+,19-,22-/m1/s1.
What are the key properties of (1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 397.48 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 (1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 51872879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).