(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H41BrN4O5 — CID 23784490

IUPAC(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2N(CCCCCO)C(=O)[C@@H]3[C@H](C(=O)NCc4ccccc4)[C@H]4OC23CC4Br)cc1
InChIInChI=1S/C32H41BrN4O5/c1-3-36(4-2)23-15-13-22(14-16-23)35-30(40)28-32-19-24(33)27(42-32)25(29(39)34-20-21-11-7-5-8-12-21)26(32)31(41)37(28)17-9-6-10-18-38/h5,7-8,11-16,24-28,38H,3-4,6,9-10,17-20H2,1-2H3,(H,34,39)(H,35,40)/t24?,25-,26-,27-,28?,32?/m0/s1
InChIKeyHKMVWAZRHLKZIQ-VQWOVJBJSA-N
MW641.61 g/mol
LogP3.70
Rot. Bonds13

About (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23784490) has the molecular formula C32H41BrN4O5 and a molecular weight of 641.61 g/mol. Its IUPAC name is (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23784490
Molecular FormulaC32H41BrN4O5
Molecular Weight641.61 g/mol
Exact Mass640.23
IUPAC Name(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2N(CCCCCO)C(=O)[C@@H]3[C@H](C(=O)NCc4ccccc4)[C@H]4OC23CC4Br)cc1
InChIInChI=1S/C32H41BrN4O5/c1-3-36(4-2)23-15-13-22(14-16-23)35-30(40)28-32-19-24(33)27(42-32)25(29(39)34-20-21-11-7-5-8-12-21)26(32)31(41)37(28)17-9-6-10-18-38/h5,7-8,11-16,24-28,38H,3-4,6,9-10,17-20H2,1-2H3,(H,34,39)(H,35,40)/t24?,25-,26-,27-,28?,32?/m0/s1
InChIKeyHKMVWAZRHLKZIQ-VQWOVJBJSA-N
XLogP3.70
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.61
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6S,7R)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23842250
(5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784266
(5R,6R,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926191
(5R,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811582
ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23922868
(5S,6R,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953590
ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950645
(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23954294
(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982184
(5R,6R,7S)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841978
(5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840613
(5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898405

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23784490) is (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCN(CC)c1ccc(NC(=O)C2N(CCCCCO)C(=O)[C@@H]3[C@H](C(=O)NCc4ccccc4)[C@H]4OC23CC4Br)cc1.
What is the InChIKey of (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is HKMVWAZRHLKZIQ-VQWOVJBJSA-N. The full InChI is InChI=1S/C32H41BrN4O5/c1-3-36(4-2)23-15-13-22(14-16-23)35-30(40)28-32-19-24(33)27(42-32)25(29(39)34-20-21-11-7-5-8-12-21)26(32)31(41)37(28)17-9-6-10-18-38/h5,7-8,11-16,24-28,38H,3-4,6,9-10,17-20H2,1-2H3,(H,34,39)(H,35,40)/t24?,25-,26-,27-,28?,32?/m0/s1.
What are the key properties of (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 641.61 g/mol, XLogP of 3.70, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23784490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).