(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

About (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23898290) has the molecular formula C29H43N3O6 and a molecular weight of 529.68 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23898290
Molecular Formula	C29H43N3O6
Molecular Weight	529.68 g/mol
Exact Mass	529.32
IUPAC Name	(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCCCCCO)C(C(=O)NC(C)C)C34CC(C)[C@]2(C)O4)cc1
InChI	InChI=1S/C29H43N3O6/c1-6-37-21-13-11-20(12-14-21)31-25(34)22-23-27(36)32(15-9-7-8-10-16-33)24(26(35)30-18(2)3)29(23)17-19(4)28(22,5)38-29/h11-14,18-19,22-24,33H,6-10,15-17H2,1-5H3,(H,30,35)(H,31,34)/t19?,22-,23+,24?,28+,29?/m1/s1
InChIKey	IXDFOLAELULAEE-KMDXWXLNSA-N
XLogP	3.11
TPSA	117.20 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	3.11
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,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23898290) is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCCCCCO)C(C(=O)NC(C)C)C34CC(C)[C@]2(C)O4)cc1.

What is the InChIKey of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is IXDFOLAELULAEE-KMDXWXLNSA-N. The full InChI is InChI=1S/C29H43N3O6/c1-6-37-21-13-11-20(12-14-21)31-25(34)22-23-27(36)32(15-9-7-8-10-16-33)24(26(35)30-18(2)3)29(23)17-19(4)28(22,5)38-29/h11-14,18-19,22-24,33H,6-10,15-17H2,1-5H3,(H,30,35)(H,31,34)/t19?,22-,23+,24?,28+,29?/m1/s1.

What are the key properties of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 529.68 g/mol, XLogP of 3.11, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23898290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).