(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H36ClN3O5 — CID 23924401

IUPAC(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC[C@@]12CCC3(O1)C(C(=O)Nc1ccccc1Cl)N(CCCCCCO)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1
InChIInChI=1S/C30H36ClN3O5/c1-29-15-16-30(39-29)24(23(29)26(36)32-19-20-11-5-4-6-12-20)28(38)34(17-9-2-3-10-18-35)25(30)27(37)33-22-14-8-7-13-21(22)31/h4-8,11-14,23-25,35H,2-3,9-10,15-19H2,1H3,(H,32,36)(H,33,37)/t23-,24+,25?,29+,30?/m1/s1
InChIKeyBKGGJXGVADFTCN-FIMFZRJSSA-N
MW554.09 g/mol
LogP3.91
Rot. Bonds11

About (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23924401) has the molecular formula C30H36ClN3O5 and a molecular weight of 554.09 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-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-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23924401
Molecular FormulaC30H36ClN3O5
Molecular Weight554.09 g/mol
Exact Mass553.23
IUPAC Name(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC[C@@]12CCC3(O1)C(C(=O)Nc1ccccc1Cl)N(CCCCCCO)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1
InChIInChI=1S/C30H36ClN3O5/c1-29-15-16-30(39-29)24(23(29)26(36)32-19-20-11-5-4-6-12-20)28(38)34(17-9-2-3-10-18-35)25(30)27(37)33-22-14-8-7-13-21(22)31/h4-8,11-14,23-25,35H,2-3,9-10,15-19H2,1H3,(H,32,36)(H,33,37)/t23-,24+,25?,29+,30?/m1/s1
InChIKeyBKGGJXGVADFTCN-FIMFZRJSSA-N
XLogP3.91
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.09
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924800
(5R,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924405
(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,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782949
(5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782977
(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924412
(5R,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980632
(5R,6R,7R)-2-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896780
(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,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813474
(5R,6S,7S)-2-N-butyl-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868558
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952254

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-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-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23924401) is (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-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-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-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-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C[C@@]12CCC3(O1)C(C(=O)Nc1ccccc1Cl)N(CCCCCCO)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1.
What is the InChIKey of (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is BKGGJXGVADFTCN-FIMFZRJSSA-N. The full InChI is InChI=1S/C30H36ClN3O5/c1-29-15-16-30(39-29)24(23(29)26(36)32-19-20-11-5-4-6-12-20)28(38)34(17-9-2-3-10-18-35)25(30)27(37)33-22-14-8-7-13-21(22)31/h4-8,11-14,23-25,35H,2-3,9-10,15-19H2,1H3,(H,32,36)(H,33,37)/t23-,24+,25?,29+,30?/m1/s1.
What are the key properties of (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 554.09 g/mol, XLogP of 3.91, 11 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-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23924401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).