(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

C19H22N4O3 — CID 72851352

IUPAC(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
SMILESCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCN(c4cccnc4)CC2)[C@@H]3C1=O
InChIInChI=1S/C19H22N4O3/c1-21-12-19-5-4-14(26-19)15(16(19)18(21)25)17(24)23-9-7-22(8-10-23)13-3-2-6-20-11-13/h2-6,11,14-16H,7-10,12H2,1H3/t14-,15-,16+,19-/m0/s1
InChIKeyMYVCPWMSZKYEBW-GGXPGOJBSA-N
MW354.41 g/mol
LogP0.14
Rot. Bonds2

About (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

(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 (PubChem CID 72851352) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72851352
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(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
SMILESCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCN(c4cccnc4)CC2)[C@@H]3C1=O
InChIInChI=1S/C19H22N4O3/c1-21-12-19-5-4-14(26-19)15(16(19)18(21)25)17(24)23-9-7-22(8-10-23)13-3-2-6-20-11-13/h2-6,11,14-16H,7-10,12H2,1H3/t14-,15-,16+,19-/m0/s1
InChIKeyMYVCPWMSZKYEBW-GGXPGOJBSA-N
XLogP0.14
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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,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
(1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 95807567
(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
(1S,7R)-6-(azetidine-1-carbonyl)-3-(2-pyridin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133137755
(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
6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 110220601
(1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 135100272
ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 124577560
ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 98210546
(1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 95807074
(1S,7R)-3-[(3-methoxyphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133123974

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCN(c4cccnc4)CC2)[C@@H]3C1=O.
What is the InChIKey of (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?
The InChIKey is MYVCPWMSZKYEBW-GGXPGOJBSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-21-12-19-5-4-14(26-19)15(16(19)18(21)25)17(24)23-9-7-22(8-10-23)13-3-2-6-20-11-13/h2-6,11,14-16H,7-10,12H2,1H3/t14-,15-,16+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.41 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72851352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).