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

C29H37ClN4O4 — CID 99751707

IUPAC(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(Nc1cccc(Cl)c1)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CCN1CCCCC1)[C@H]3C(=O)NC1CCCCC1
InChIInChI=1S/C29H37ClN4O4/c30-19-8-7-11-21(18-19)32-26(35)23-22-12-13-29(38-22)24(23)28(37)34(17-16-33-14-5-2-6-15-33)25(29)27(36)31-20-9-3-1-4-10-20/h7-8,11-13,18,20,22-25H,1-6,9-10,14-17H2,(H,31,36)(H,32,35)/t22-,23-,24-,25-,29-/m0/s1
InChIKeyHQJFJOMIRKJSCU-GLXJOHRYSA-N
MW541.09 g/mol
LogP3.36
Rot. Bonds7

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

(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99751707) has the molecular formula C29H37ClN4O4 and a molecular weight of 541.09 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID99751707
Molecular FormulaC29H37ClN4O4
Molecular Weight541.09 g/mol
Exact Mass540.25
IUPAC Name(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(Nc1cccc(Cl)c1)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CCN1CCCCC1)[C@H]3C(=O)NC1CCCCC1
InChIInChI=1S/C29H37ClN4O4/c30-19-8-7-11-21(18-19)32-26(35)23-22-12-13-29(38-22)24(23)28(37)34(17-16-33-14-5-2-6-15-33)25(29)27(36)31-20-9-3-1-4-10-20/h7-8,11-13,18,20,22-25H,1-6,9-10,14-17H2,(H,31,36)(H,32,35)/t22-,23-,24-,25-,29-/m0/s1
InChIKeyHQJFJOMIRKJSCU-GLXJOHRYSA-N
XLogP3.36
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.09
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(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
(1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180411
2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4196131
(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,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180431
(1S,5R,6R,7R)-3-[2-(azepan-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-hydroxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 177212413
(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
(1S,2S,5S,6S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100612725
(1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99751683
(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99751672
(5R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049292
(5S,7R)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049157

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99751707) is (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(Nc1cccc(Cl)c1)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CCN1CCCCC1)[C@H]3C(=O)NC1CCCCC1.
What is the InChIKey of (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is HQJFJOMIRKJSCU-GLXJOHRYSA-N. The full InChI is InChI=1S/C29H37ClN4O4/c30-19-8-7-11-21(18-19)32-26(35)23-22-12-13-29(38-22)24(23)28(37)34(17-16-33-14-5-2-6-15-33)25(29)27(36)31-20-9-3-1-4-10-20/h7-8,11-13,18,20,22-25H,1-6,9-10,14-17H2,(H,31,36)(H,32,35)/t22-,23-,24-,25-,29-/m0/s1.
What are the key properties of (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 541.09 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99751707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).