(1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide

C25H28N2O4 — CID 124797989

IUPAC(1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2[C@H]3C(=O)N(CCc4ccccc4)C[C@@]34CC[C@H]2O4)cc1
InChIInChI=1S/C25H28N2O4/c1-30-19-9-7-18(8-10-19)15-26-23(28)21-20-11-13-25(31-20)16-27(24(29)22(21)25)14-12-17-5-3-2-4-6-17/h2-10,20-22H,11-16H2,1H3,(H,26,28)/t20-,21+,22+,25+/m1/s1
InChIKeySKBOPFRIYCQDFU-KXEAFHOWSA-N
MW420.51 g/mol
LogP2.56
Rot. Bonds7

About (1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide

(1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide (PubChem CID 124797989) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide.

Molecular Properties

Compound Name(1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
PubChem CID124797989
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2[C@H]3C(=O)N(CCc4ccccc4)C[C@@]34CC[C@H]2O4)cc1
InChIInChI=1S/C25H28N2O4/c1-30-19-9-7-18(8-10-19)15-26-23(28)21-20-11-13-25(31-20)16-27(24(29)22(21)25)14-12-17-5-3-2-4-6-17/h2-10,20-22H,11-16H2,1H3,(H,26,28)/t20-,21+,22+,25+/m1/s1
InChIKeySKBOPFRIYCQDFU-KXEAFHOWSA-N
XLogP2.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
The IUPAC name of (1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide (CID 124797989) is (1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide.
What is the SMILES notation for (1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
The canonical SMILES for (1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide is COc1ccc(CNC(=O)[C@@H]2[C@H]3C(=O)N(CCc4ccccc4)C[C@@]34CC[C@H]2O4)cc1.
What is the InChIKey of (1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
The InChIKey is SKBOPFRIYCQDFU-KXEAFHOWSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-30-19-9-7-18(8-10-19)15-26-23(28)21-20-11-13-25(31-20)16-27(24(29)22(21)25)14-12-17-5-3-2-4-6-17/h2-10,20-22H,11-16H2,1H3,(H,26,28)/t20-,21+,22+,25+/m1/s1.
What are the key properties of (1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
(1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide is sourced from PubChem (CID 124797989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).