(5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C35H48N4O5 — CID 23753717

IUPAC(5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2N([C@@H](CO)CC(C)C)C(=O)[C@@H]3[C@@H](C(=O)NCc4ccccc4)[C@@]4(CC)CCC23O4)cc1
InChIInChI=1S/C35H48N4O5/c1-6-34-18-19-35(44-34)29(28(34)31(41)36-21-24-12-10-9-11-13-24)33(43)39(27(22-40)20-23(4)5)30(35)32(42)37-25-14-16-26(17-15-25)38(7-2)8-3/h9-17,23,27-30,40H,6-8,18-22H2,1-5H3,(H,36,41)(H,37,42)/t27-,28+,29+,30?,34-,35?/m1/s1
InChIKeyHDKSZKVXUYATNY-FMJDTFTBSA-N
MW604.79 g/mol
LogP4.35
Rot. Bonds13

About (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23753717) has the molecular formula C35H48N4O5 and a molecular weight of 604.79 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23753717
Molecular FormulaC35H48N4O5
Molecular Weight604.79 g/mol
Exact Mass604.36
IUPAC Name(5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2N([C@@H](CO)CC(C)C)C(=O)[C@@H]3[C@@H](C(=O)NCc4ccccc4)[C@@]4(CC)CCC23O4)cc1
InChIInChI=1S/C35H48N4O5/c1-6-34-18-19-35(44-34)29(28(34)31(41)36-21-24-12-10-9-11-13-24)33(43)39(27(22-40)20-23(4)5)30(35)32(42)37-25-14-16-26(17-15-25)38(7-2)8-3/h9-17,23,27-30,40H,6-8,18-22H2,1-5H3,(H,36,41)(H,37,42)/t27-,28+,29+,30?,34-,35?/m1/s1
InChIKeyHDKSZKVXUYATNY-FMJDTFTBSA-N
XLogP4.35
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.79
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924673
(5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896646
(5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840508
(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924267
(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868787
(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,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811801
(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782412
(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782409
(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811408
(5R,6S,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782461
(5R,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981996

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23753717) is (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCN(CC)c1ccc(NC(=O)C2N([C@@H](CO)CC(C)C)C(=O)[C@@H]3[C@@H](C(=O)NCc4ccccc4)[C@@]4(CC)CCC23O4)cc1.
What is the InChIKey of (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is HDKSZKVXUYATNY-FMJDTFTBSA-N. The full InChI is InChI=1S/C35H48N4O5/c1-6-34-18-19-35(44-34)29(28(34)31(41)36-21-24-12-10-9-11-13-24)33(43)39(27(22-40)20-23(4)5)30(35)32(42)37-25-14-16-26(17-15-25)38(7-2)8-3/h9-17,23,27-30,40H,6-8,18-22H2,1-5H3,(H,36,41)(H,37,42)/t27-,28+,29+,30?,34-,35?/m1/s1.
What are the key properties of (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 604.79 g/mol, XLogP of 4.35, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23753717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).