(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C29H36Cl2N4O5 — CID 98179970

IUPAC(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CCCN1CCOCC1)[C@@H]3C(=O)NC1CCCCC1
InChIInChI=1S/C29H36Cl2N4O5/c30-20-8-7-19(17-21(20)31)33-26(36)23-22-9-10-29(40-22)24(23)28(38)35(12-4-11-34-13-15-39-16-14-34)25(29)27(37)32-18-5-2-1-3-6-18/h7-10,17-18,22-25H,1-6,11-16H2,(H,32,37)(H,33,36)/t22-,23-,24-,25+,29-/m0/s1
InChIKeyLVZUXHVTGWQEOF-YHBIVLTJSA-N
MW591.54 g/mol
LogP3.25
Rot. Bonds8

About (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98179970) has the molecular formula C29H36Cl2N4O5 and a molecular weight of 591.54 g/mol. Its IUPAC name is (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID98179970
Molecular FormulaC29H36Cl2N4O5
Molecular Weight591.54 g/mol
Exact Mass590.21
IUPAC Name(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CCCN1CCOCC1)[C@@H]3C(=O)NC1CCCCC1
InChIInChI=1S/C29H36Cl2N4O5/c30-20-8-7-19(17-21(20)31)33-26(36)23-22-9-10-29(40-22)24(23)28(38)35(12-4-11-34-13-15-39-16-14-34)25(29)27(37)32-18-5-2-1-3-6-18/h7-10,17-18,22-25H,1-6,11-16H2,(H,32,37)(H,33,36)/t22-,23-,24-,25+,29-/m0/s1
InChIKeyLVZUXHVTGWQEOF-YHBIVLTJSA-N
XLogP3.25
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.54
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-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

(5R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049182
(1S,2S,5R,6S,7S)-3-butyl-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99751543
(5R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049337
(5R,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049495
2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503925
2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503927
(1R,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756419
(1R,5R,7S)-3-[2-(azepan-1-yl)ethyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 164631434
(1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180382
(5R,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049507
(1S,2R,5R,6R,7S)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180554
(1S,2S,5S,6S,7R)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437035

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98179970) is (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CCCN1CCOCC1)[C@@H]3C(=O)NC1CCCCC1.
What is the InChIKey of (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is LVZUXHVTGWQEOF-YHBIVLTJSA-N. The full InChI is InChI=1S/C29H36Cl2N4O5/c30-20-8-7-19(17-21(20)31)33-26(36)23-22-9-10-29(40-22)24(23)28(38)35(12-4-11-34-13-15-39-16-14-34)25(29)27(37)32-18-5-2-1-3-6-18/h7-10,17-18,22-25H,1-6,11-16H2,(H,32,37)(H,33,36)/t22-,23-,24-,25+,29-/m0/s1.
What are the key properties of (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 591.54 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,7S)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98179970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).