(1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one

C24H27N3O4 — CID 133072558

IUPAC(1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
SMILESCOc1ncccc1C(=O)N1CCC[C@@H]2NC(=O)c3ccccc3OCC/C=C/C[C@@H]21
InChIInChI=1S/C24H27N3O4/c1-30-23-18(10-7-14-25-23)24(29)27-15-8-11-19-20(27)12-3-2-6-16-31-21-13-5-4-9-17(21)22(28)26-19/h2-5,7,9-10,13-14,19-20H,6,8,11-12,15-16H2,1H3,(H,26,28)/b3-2+/t19-,20-/m0/s1
InChIKeyHVTJRWXWAVZLBK-ILZVPNCDSA-N
MW421.50 g/mol
LogP3.22
Rot. Bonds2

About (1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one

(1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one (PubChem CID 133072558) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one.

Molecular Properties

Compound Name(1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
PubChem CID133072558
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
SMILESCOc1ncccc1C(=O)N1CCC[C@@H]2NC(=O)c3ccccc3OCC/C=C/C[C@@H]21
InChIInChI=1S/C24H27N3O4/c1-30-23-18(10-7-14-25-23)24(29)27-15-8-11-19-20(27)12-3-2-6-16-31-21-13-5-4-9-17(21)22(28)26-19/h2-5,7,9-10,13-14,19-20H,6,8,11-12,15-16H2,1H3,(H,26,28)/b3-2+/t19-,20-/m0/s1
InChIKeyHVTJRWXWAVZLBK-ILZVPNCDSA-N
XLogP3.22
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one 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

(1S,13E,16S)-17-(2-methyl-1,3-thiazole-4-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 110063279
(1S,13E,16S)-17-[2-(2-oxopyrimidin-1-yl)acetyl]-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 133072577
(1S,16S)-17-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one
CID 110063362
(1R,13E,16S)-18-(pyridine-4-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one
CID 155902604
N-[4-[(1S,16S)-3-oxo-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8-triene-17-carbonyl]-2-pyridinyl]acetamide
CID 155984568
methyl 1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 43423446
methyl 1-(2-methoxypyridine-3-carbonyl)piperidine-2-carboxylate
CID 78925496
(2-methoxy-3-pyridinyl)-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 56790980
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone
CID 95271459
(2-methoxy-3-pyridinyl)-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 97063239
[2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 110121324
1-[(3S)-1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]imidazolidin-2-one
CID 95591065

Frequently Asked Questions

What is the IUPAC name of (1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
The IUPAC name of (1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one (CID 133072558) is (1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one.
What is the SMILES notation for (1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
The canonical SMILES for (1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one is COc1ncccc1C(=O)N1CCC[C@@H]2NC(=O)c3ccccc3OCC/C=C/C[C@@H]21.
What is the InChIKey of (1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
The InChIKey is HVTJRWXWAVZLBK-ILZVPNCDSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-30-23-18(10-7-14-25-23)24(29)27-15-8-11-19-20(27)12-3-2-6-16-31-21-13-5-4-9-17(21)22(28)26-19/h2-5,7,9-10,13-14,19-20H,6,8,11-12,15-16H2,1H3,(H,26,28)/b3-2+/t19-,20-/m0/s1.
What are the key properties of (1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one?
(1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one has a molecular weight of 421.50 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13E,16S)-17-(2-methoxypyridine-3-carbonyl)-10-oxa-2,17-diazatricyclo[14.4.0.04,9]icosa-4,6,8,13-tetraen-3-one is sourced from PubChem (CID 133072558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).