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

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

(5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23924817) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is (5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23924817
Molecular Formula	C22H29N3O6
Molecular Weight	431.49 g/mol
Exact Mass	431.21
IUPAC Name	(5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)Nc3ccc(OC)cc3)C23CC[C@H]1O3
InChI	InChI=1S/C22H29N3O6/c1-23-19(27)16-15-9-10-22(31-15)17(16)21(29)25(11-3-4-12-26)18(22)20(28)24-13-5-7-14(30-2)8-6-13/h5-8,15-18,26H,3-4,9-12H2,1-2H3,(H,23,27)(H,24,28)/t15-,16+,17+,18?,22?/m1/s1
InChIKey	JDEHHRAEEWLBTR-QRQVBILGSA-N
XLogP	0.53
TPSA	117.20 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23924817) is (5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)Nc3ccc(OC)cc3)C23CC[C@H]1O3.

What is the InChIKey of (5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is JDEHHRAEEWLBTR-QRQVBILGSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-23-19(27)16-15-9-10-22(31-15)17(16)21(29)25(11-3-4-12-26)18(22)20(28)24-13-5-7-14(30-2)8-6-13/h5-8,15-18,26H,3-4,9-12H2,1-2H3,(H,23,27)(H,24,28)/t15-,16+,17+,18?,22?/m1/s1.

What are the key properties of (5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 431.49 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23924817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).