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

C29H39N3O6 — CID 99753079

IUPAC(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCOC(C)C)[C@@H]4C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C29H39N3O6/c1-18(2)37-17-7-16-32-25(27(34)31-19-8-5-4-6-9-19)29-15-14-22(38-29)23(24(29)28(32)35)26(33)30-20-10-12-21(36-3)13-11-20/h10-15,18-19,22-25H,4-9,16-17H2,1-3H3,(H,30,33)(H,31,34)/t22-,23-,24-,25-,29-/m1/s1
InChIKeyFYQMYFFYIXBRIK-CZKQVMAUSA-N
MW525.65 g/mol
LogP3.05
Rot. Bonds10

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

(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99753079) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID99753079
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC Name(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCOC(C)C)[C@@H]4C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C29H39N3O6/c1-18(2)37-17-7-16-32-25(27(34)31-19-8-5-4-6-9-19)29-15-14-22(38-29)23(24(29)28(32)35)26(33)30-20-10-12-21(36-3)13-11-20/h10-15,18-19,22-25H,4-9,16-17H2,1-3H3,(H,30,33)(H,31,34)/t22-,23-,24-,25-,29-/m1/s1
InChIKeyFYQMYFFYIXBRIK-CZKQVMAUSA-N
XLogP3.05
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-(3-ethoxypropyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155826
(1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 93155852
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748558
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756478
(1R,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181188
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
2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503911
(1S,2S,5S,6S,7R)-6-N-(4-chlorophenyl)-2-N-cyclohexyl-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100614403
(1S,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180207
(1S,2R,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753012
2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 24789633
(5R,7S)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049266

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99753079) is (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCCOC(C)C)[C@@H]4C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is FYQMYFFYIXBRIK-CZKQVMAUSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-18(2)37-17-7-16-32-25(27(34)31-19-8-5-4-6-9-19)29-15-14-22(38-29)23(24(29)28(32)35)26(33)30-20-10-12-21(36-3)13-11-20/h10-15,18-19,22-25H,4-9,16-17H2,1-3H3,(H,30,33)(H,31,34)/t22-,23-,24-,25-,29-/m1/s1.
What are the key properties of (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 525.65 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(4-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99753079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).