(4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione

C30H41NO4 — CID 87427217

IUPAC(4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione
SMILESCOc1ccc(CN2C(=O)[C@H](CC3CCCCC3)[C@]3(CCC4CCCCC4)C24C(=O)O[C@]43C)cc1
InChIInChI=1S/C30H41NO4/c1-28-29(18-17-21-9-5-3-6-10-21)25(19-22-11-7-4-8-12-22)26(32)31(30(28,29)27(33)35-28)20-23-13-15-24(34-2)16-14-23/h13-16,21-22,25H,3-12,17-20H2,1-2H3/t25-,28-,29-,30?/m0/s1
InChIKeyFNQAIGPGURRCMN-UNWVKDMGSA-N
MW479.66 g/mol
LogP6.04
Rot. Bonds8

About (4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione

(4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione (PubChem CID 87427217) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is (4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione.

Molecular Properties

Compound Name(4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione
PubChem CID87427217
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name(4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione
SMILESCOc1ccc(CN2C(=O)[C@H](CC3CCCCC3)[C@]3(CCC4CCCCC4)C24C(=O)O[C@]43C)cc1
InChIInChI=1S/C30H41NO4/c1-28-29(18-17-21-9-5-3-6-10-21)25(19-22-11-7-4-8-12-22)26(32)31(30(28,29)27(33)35-28)20-23-13-15-24(34-2)16-14-23/h13-16,21-22,25H,3-12,17-20H2,1-2H3/t25-,28-,29-,30?/m0/s1
InChIKeyFNQAIGPGURRCMN-UNWVKDMGSA-N
XLogP6.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione?
The IUPAC name of (4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione (CID 87427217) is (4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione.
What is the SMILES notation for (4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione?
The canonical SMILES for (4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione is COc1ccc(CN2C(=O)[C@H](CC3CCCCC3)[C@]3(CCC4CCCCC4)C24C(=O)O[C@]43C)cc1.
What is the InChIKey of (4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione?
The InChIKey is FNQAIGPGURRCMN-UNWVKDMGSA-N. The full InChI is InChI=1S/C30H41NO4/c1-28-29(18-17-21-9-5-3-6-10-21)25(19-22-11-7-4-8-12-22)26(32)31(30(28,29)27(33)35-28)20-23-13-15-24(34-2)16-14-23/h13-16,21-22,25H,3-12,17-20H2,1-2H3/t25-,28-,29-,30?/m0/s1.
What are the key properties of (4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione?
(4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione has a molecular weight of 479.66 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-(2-cyclohexylethyl)-6-(cyclohexylmethyl)-8-[(4-methoxyphenyl)methyl]-4-methyl-3-oxa-8-azatricyclo[3.3.0.01,4]octane-2,7-dione is sourced from PubChem (CID 87427217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).