(5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H34ClN3O5 — CID 23898236

IUPAC(5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCc1cccc(Cl)c1NC(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@]3(C)OC12CC3C
InChIInChI=1S/C29H34ClN3O5/c1-16-9-8-12-20(30)23(16)32-26(36)24-29-13-17(2)28(4,38-29)21(22(29)27(37)33(24)18(3)15-34)25(35)31-14-19-10-6-5-7-11-19/h5-12,17-18,21-22,24,34H,13-15H2,1-4H3,(H,31,35)(H,32,36)/t17?,18-,21-,22+,24?,28+,29?/m1/s1
InChIKeyRNJKDHSPRGIWFK-CMYJYYPESA-N
MW540.06 g/mol
LogP3.29
Rot. Bonds7

About (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23898236) has the molecular formula C29H34ClN3O5 and a molecular weight of 540.06 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23898236
Molecular FormulaC29H34ClN3O5
Molecular Weight540.06 g/mol
Exact Mass539.22
IUPAC Name(5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCc1cccc(Cl)c1NC(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@]3(C)OC12CC3C
InChIInChI=1S/C29H34ClN3O5/c1-16-9-8-12-20(30)23(16)32-26(36)24-29-13-17(2)28(4,38-29)21(22(29)27(37)33(24)18(3)15-34)25(35)31-14-19-10-6-5-7-11-19/h5-12,17-18,21-22,24,34H,13-15H2,1-4H3,(H,31,35)(H,32,36)/t17?,18-,21-,22+,24?,28+,29?/m1/s1
InChIKeyRNJKDHSPRGIWFK-CMYJYYPESA-N
XLogP3.29
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.06
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755082
(5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23954455
(5R,6R,7R)-6-N-benzyl-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982296
(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926249
(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784562
(5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981984
(5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926300
(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23842372
(5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870214
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870289
(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784323
ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894429

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23898236) is (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1cccc(Cl)c1NC(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@]3(C)OC12CC3C.
What is the InChIKey of (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is RNJKDHSPRGIWFK-CMYJYYPESA-N. The full InChI is InChI=1S/C29H34ClN3O5/c1-16-9-8-12-20(30)23(16)32-26(36)24-29-13-17(2)28(4,38-29)21(22(29)27(37)33(24)18(3)15-34)25(35)31-14-19-10-6-5-7-11-19/h5-12,17-18,21-22,24,34H,13-15H2,1-4H3,(H,31,35)(H,32,36)/t17?,18-,21-,22+,24?,28+,29?/m1/s1.
What are the key properties of (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 540.06 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23898236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).