(1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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

C34H41ClN4O4 — CID 164633539

IUPAC(1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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
SMILESCC1CCCC(NC(=O)C2N(CCN(C)Cc3ccccc3)C(=O)[C@@H]3C(C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@]23O4)C1C
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+/m0/s1
InChIKeyBTOXSTGJEGXLRD-KXZCLHMYSA-N
MW605.18 g/mol
LogP4.50
Rot. Bonds9

About (1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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

(1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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 (PubChem CID 164633539) has the molecular formula C34H41ClN4O4 and a molecular weight of 605.18 g/mol. Its IUPAC name is (1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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.

Molecular Properties

Compound Name(1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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
PubChem CID164633539
Molecular FormulaC34H41ClN4O4
Molecular Weight605.18 g/mol
Exact Mass604.28
IUPAC Name(1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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
SMILESCC1CCCC(NC(=O)C2N(CCN(C)Cc3ccccc3)C(=O)[C@@H]3C(C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@]23O4)C1C
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+/m0/s1
InChIKeyBTOXSTGJEGXLRD-KXZCLHMYSA-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 (1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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?
The IUPAC name of (1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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 164633539) is (1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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.
What is the SMILES notation for (1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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?
The canonical SMILES for (1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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 is CC1CCCC(NC(=O)C2N(CCN(C)Cc3ccccc3)C(=O)[C@@H]3C(C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@]23O4)C1C.
What is the InChIKey of (1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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?
The InChIKey is BTOXSTGJEGXLRD-KXZCLHMYSA-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+/m0/s1.
What are the key properties of (1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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?
(1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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 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 (1R,5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-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 is sourced from PubChem (CID 164633539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).