(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

C29H39N3O6 — CID 99748558

IUPAC(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
SMILESCOc1cccc(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)c1
InChIInChI=1S/C29H39N3O6/c1-18(2)37-16-8-15-32-25(27(34)30-19-9-5-4-6-10-19)29-14-13-22(38-29)23(24(29)28(32)35)26(33)31-20-11-7-12-21(17-20)36-3/h7,11-14,17-19,22-25H,4-6,8-10,15-16H2,1-3H3,(H,30,34)(H,31,33)/t22-,23-,24-,25-,29-/m1/s1
InChIKeyZGQMBOBZMWREHT-CZKQVMAUSA-N
MW525.65 g/mol
LogP3.05
Rot. Bonds10

About (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

(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 (PubChem CID 99748558) 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-(3-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-(3-methoxyphenyl)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID99748558
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC Name(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
SMILESCOc1cccc(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)c1
InChIInChI=1S/C29H39N3O6/c1-18(2)37-16-8-15-32-25(27(34)30-19-9-5-4-6-10-19)29-14-13-22(38-29)23(24(29)28(32)35)26(33)31-20-11-7-12-21(17-20)36-3/h7,11-14,17-19,22-25H,4-6,8-10,15-16H2,1-3H3,(H,30,34)(H,31,33)/t22-,23-,24-,25-,29-/m1/s1
InChIKeyZGQMBOBZMWREHT-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-(3-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

(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
(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100610323
(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
(1S,2S,5S,6R,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180098
(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100610249
(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
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
(1R,2R,5S,6S,7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748392
2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421419
(1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756099
(5R,7S)-3-cycloheptyl-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049200

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(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)c1.
What is the InChIKey of (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?
The InChIKey is ZGQMBOBZMWREHT-CZKQVMAUSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-18(2)37-16-8-15-32-25(27(34)30-19-9-5-4-6-10-19)29-14-13-22(38-29)23(24(29)28(32)35)26(33)31-20-11-7-12-21(17-20)36-3/h7,11-14,17-19,22-25H,4-6,8-10,15-16H2,1-3H3,(H,30,34)(H,31,33)/t22-,23-,24-,25-,29-/m1/s1.
What are the key properties of (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?
(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 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-(3-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 99748558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).