(1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C25H26N2O4 — CID 176527435

IUPAC(1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NCCCc3ccccc3)C4C2=O)cc1
InChIInChI=1S/C25H26N2O4/c1-30-19-11-9-18(10-12-19)27-16-25-14-13-20(31-25)21(22(25)24(27)29)23(28)26-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-14,20-22H,5,8,15-16H2,1H3,(H,26,28)/t20?,21?,22?,25-/m0/s1
InChIKeyWXGYNYCQOCDAQB-DJYNTIJESA-N
MW418.49 g/mol
LogP2.73
Rot. Bonds7

About (1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 176527435) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID176527435
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NCCCc3ccccc3)C4C2=O)cc1
InChIInChI=1S/C25H26N2O4/c1-30-19-11-9-18(10-12-19)27-16-25-14-13-20(31-25)21(22(25)24(27)29)23(28)26-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-14,20-22H,5,8,15-16H2,1H3,(H,26,28)/t20?,21?,22?,25-/m0/s1
InChIKeyWXGYNYCQOCDAQB-DJYNTIJESA-N
XLogP2.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176527446
(1S,5R,6S,7R)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504176
methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310371
(1R,5S,6R,7S)-N-(2,2-dimethoxyethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 96565072
benzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6575571
(1R)-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176527436
(1S,5R,6R,7R)-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504454
(1S,5S,6R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 40961383
(1S,5S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70680850
(1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98861271
(1S,5R,6S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41025406
(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

Frequently Asked Questions

What is the IUPAC name of (1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 176527435) is (1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NCCCc3ccccc3)C4C2=O)cc1.
What is the InChIKey of (1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is WXGYNYCQOCDAQB-DJYNTIJESA-N. The full InChI is InChI=1S/C25H26N2O4/c1-30-19-11-9-18(10-12-19)27-16-25-14-13-20(31-25)21(22(25)24(27)29)23(28)26-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-14,20-22H,5,8,15-16H2,1H3,(H,26,28)/t20?,21?,22?,25-/m0/s1.
What are the key properties of (1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-(4-methoxyphenyl)-4-oxo-N-(3-phenylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 176527435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).