(1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C34H41ClN4O4 — CID 129435139

IUPAC(1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCN(C)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@]21O3
InChIInChI=1S/C34H41ClN4O4/c1-21-8-7-11-26(22(21)2)37-32(41)30-34-17-16-27(43-34)28(31(40)36-25-14-12-24(35)13-15-25)29(34)33(42)39(30)19-18-38(3)20-23-9-5-4-6-10-23/h4-6,9-10,12-17,21-22,26-30H,7-8,11,18-20H2,1-3H3,(H,36,40)(H,37,41)/t21-,22-,26+,27+,28-,29+,30+,34+/m1/s1
InChIKeyBTOXSTGJEGXLRD-JEWXDUDISA-N
MW605.18 g/mol
LogP4.50
Rot. Bonds9

About (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435139) has the molecular formula C34H41ClN4O4 and a molecular weight of 605.18 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129435139
Molecular FormulaC34H41ClN4O4
Molecular Weight605.18 g/mol
Exact Mass604.28
IUPAC Name(1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCN(C)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@]21O3
InChIInChI=1S/C34H41ClN4O4/c1-21-8-7-11-26(22(21)2)37-32(41)30-34-17-16-27(43-34)28(31(40)36-25-14-12-24(35)13-15-25)29(34)33(42)39(30)19-18-38(3)20-23-9-5-4-6-10-23/h4-6,9-10,12-17,21-22,26-30H,7-8,11,18-20H2,1-3H3,(H,36,40)(H,37,41)/t21-,22-,26+,27+,28-,29+,30+,34+/m1/s1
InChIKeyBTOXSTGJEGXLRD-JEWXDUDISA-N
XLogP4.50
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.18
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

3-[2-[benzyl(methyl)amino]ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503715
(5S,7R)-3-benzyl-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048823
(1S,2R,5R,6S,7S)-3-[3-[benzyl(methyl)amino]propyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99751111
(1R,2S,5S,6R,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435371
3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride
CID 126478869
(1R,2S,5S,6R,7R)-3-benzyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436340
(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436640
(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437406
(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435135
(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435137
6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3564491
(5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048718

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435139) is (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCN(C)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]3C=C[C@]21O3.
What is the InChIKey of (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is BTOXSTGJEGXLRD-JEWXDUDISA-N. The full InChI is InChI=1S/C34H41ClN4O4/c1-21-8-7-11-26(22(21)2)37-32(41)30-34-17-16-27(43-34)28(31(40)36-25-14-12-24(35)13-15-25)29(34)33(42)39(30)19-18-38(3)20-23-9-5-4-6-10-23/h4-6,9-10,12-17,21-22,26-30H,7-8,11,18-20H2,1-3H3,(H,36,40)(H,37,41)/t21-,22-,26+,27+,28-,29+,30+,34+/m1/s1.
What are the key properties of (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 605.18 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S)-3-[2-[benzyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).