(1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C22H26ClN3O4 — CID 98208869

IUPAC(1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(NCCCN1CCOCC1)[C@@H]1[C@H]2C=C[C@@]3(CN(c4ccc(Cl)cc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C22H26ClN3O4/c23-15-2-4-16(5-3-15)26-14-22-7-6-17(30-22)18(19(22)21(26)28)20(27)24-8-1-9-25-10-12-29-13-11-25/h2-7,17-19H,1,8-14H2,(H,24,27)/t17-,18-,19-,22+/m1/s1
InChIKeyZBDPUCXJZDSDJN-YXTQBTIXSA-N
MW431.92 g/mol
LogP1.46
Rot. Bonds6

About (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 98208869) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID98208869
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Name(1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(NCCCN1CCOCC1)[C@@H]1[C@H]2C=C[C@@]3(CN(c4ccc(Cl)cc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C22H26ClN3O4/c23-15-2-4-16(5-3-15)26-14-22-7-6-17(30-22)18(19(22)21(26)28)20(27)24-8-1-9-25-10-12-29-13-11-25/h2-7,17-19H,1,8-14H2,(H,24,27)/t17-,18-,19-,22+/m1/s1
InChIKeyZBDPUCXJZDSDJN-YXTQBTIXSA-N
XLogP1.46
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide with MolForge

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Related Compounds

3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 46924496
(1S,5R,6R,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98655817
(1S,7R)-3-(4-chlorophenyl)-N-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176525362
(1R,5S,6R,7R)-3-(4-chlorophenyl)-N-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 100832592
(1R,5S,6S,7S)-3-(5-methyl-1,2-oxazol-3-yl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 97038082
3-(5-methyl-1,2-oxazol-3-yl)-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 46924776
(1R,5S,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18389687
(1S,5R,6R,7S)-3-[2-(1H-indol-3-yl)ethyl]-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98139683
(1R,5S,6S,7R)-3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129431183
methyl (1S,5R,6R,7S)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310376
methyl (1S,5R,6S,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11870098
(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 40854640

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 98208869) is (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(NCCCN1CCOCC1)[C@@H]1[C@H]2C=C[C@@]3(CN(c4ccc(Cl)cc4)C(=O)[C@@H]13)O2.
What is the InChIKey of (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is ZBDPUCXJZDSDJN-YXTQBTIXSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c23-15-2-4-16(5-3-15)26-14-22-7-6-17(30-22)18(19(22)21(26)28)20(27)24-8-1-9-25-10-12-29-13-11-25/h2-7,17-19H,1,8-14H2,(H,24,27)/t17-,18-,19-,22+/m1/s1.
What are the key properties of (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 431.92 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 98208869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).