(5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

About (5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23813718) has the molecular formula C29H47N3O5 and a molecular weight of 517.71 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23813718
Molecular Formula	C29H47N3O5
Molecular Weight	517.71 g/mol
Exact Mass	517.35
IUPAC Name	(5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	C=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)CCCC)C23CC(C)[C@@]1(C)O3
InChI	InChI=1S/C29H47N3O5/c1-7-10-17-31(16-9-3)27(36)24-29-20-21(4)28(5,37-29)22(25(34)30(6)15-8-2)23(29)26(35)32(24)18-13-11-12-14-19-33/h8-9,21-24,33H,2-3,7,10-20H2,1,4-6H3/t21?,22-,23-,24?,28+,29?/m0/s1
InChIKey	UEWRIWUXRVYWNR-JGUKQBBESA-N
XLogP	3.01
TPSA	90.39 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	15
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813718) is (5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)CCCC)C23CC(C)[C@@]1(C)O3.

What is the InChIKey of (5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is UEWRIWUXRVYWNR-JGUKQBBESA-N. The full InChI is InChI=1S/C29H47N3O5/c1-7-10-17-31(16-9-3)27(36)24-29-20-21(4)28(5,37-29)22(25(34)30(6)15-8-2)23(29)26(35)32(24)18-13-11-12-14-19-33/h8-9,21-24,33H,2-3,7,10-20H2,1,4-6H3/t21?,22-,23-,24?,28+,29?/m0/s1.

What are the key properties of (5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 517.71 g/mol, XLogP of 3.01, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23813718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).