(1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C24H24N2O4 — CID 176527446

IUPAC(1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(CCNC(=O)C2C3C=C[C@]4(CN(c5ccccc5)C(=O)C24)O3)cc1
InChIInChI=1S/C24H24N2O4/c1-29-18-9-7-16(8-10-18)12-14-25-22(27)20-19-11-13-24(30-19)15-26(23(28)21(20)24)17-5-3-2-4-6-17/h2-11,13,19-21H,12,14-15H2,1H3,(H,25,27)/t19?,20?,21?,24-/m1/s1
InChIKeyGJVZWJXNHADXCC-KGQZTBJRSA-N
MW404.47 g/mol
LogP2.34
Rot. Bonds6

About (1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 176527446) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID176527446
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name(1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(CCNC(=O)C2C3C=C[C@]4(CN(c5ccccc5)C(=O)C24)O3)cc1
InChIInChI=1S/C24H24N2O4/c1-29-18-9-7-16(8-10-18)12-14-25-22(27)20-19-11-13-24(30-19)15-26(23(28)21(20)24)17-5-3-2-4-6-17/h2-11,13,19-21H,12,14-15H2,1H3,(H,25,27)/t19?,20?,21?,24-/m1/s1
InChIKeyGJVZWJXNHADXCC-KGQZTBJRSA-N
XLogP2.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(1S,7S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 154808254
(1R,5R,6S,7R)-3-cyclopentyl-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98569014
(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
(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
(1R,5R,6R,7R)-3-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124577535
(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,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
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
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

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (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) is (1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1ccc(CCNC(=O)C2C3C=C[C@]4(CN(c5ccccc5)C(=O)C24)O3)cc1.
What is the InChIKey of (1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is GJVZWJXNHADXCC-KGQZTBJRSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-29-18-9-7-16(8-10-18)12-14-25-22(27)20-19-11-13-24(30-19)15-26(23(28)21(20)24)17-5-3-2-4-6-17/h2-11,13,19-21H,12,14-15H2,1H3,(H,25,27)/t19?,20?,21?,24-/m1/s1.
What are the key properties of (1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 176527446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).