1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone

C28H37N3O3 — CID 54668196

IUPAC1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
SMILESCc1ccccc1-c1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)CN4CCOCC4)C[C@@H]23)cc1
InChIInChI=1S/C28H37N3O3/c1-21-6-2-3-7-24(21)22-8-10-23(11-9-22)28-25-18-30(12-4-5-13-31(25)26(28)20-32)27(33)19-29-14-16-34-17-15-29/h2-3,6-11,25-26,28,32H,4-5,12-20H2,1H3/t25-,26-,28+/m0/s1
InChIKeyRCRQYMSZVCQGIU-UNCTUWKVSA-N
MW463.62 g/mol
LogP2.75
Rot. Bonds5

About 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone

1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone (PubChem CID 54668196) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
PubChem CID54668196
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
SMILESCc1ccccc1-c1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)CN4CCOCC4)C[C@@H]23)cc1
InChIInChI=1S/C28H37N3O3/c1-21-6-2-3-7-24(21)22-8-10-23(11-9-22)28-25-18-30(12-4-5-13-31(25)26(28)20-32)27(33)19-29-14-16-34-17-15-29/h2-3,6-11,25-26,28,32H,4-5,12-20H2,1H3/t25-,26-,28+/m0/s1
InChIKeyRCRQYMSZVCQGIU-UNCTUWKVSA-N
XLogP2.75
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone (CID 54668196) is 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone is Cc1ccccc1-c1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)CN4CCOCC4)C[C@@H]23)cc1.
What is the InChIKey of 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?
The InChIKey is RCRQYMSZVCQGIU-UNCTUWKVSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-21-6-2-3-7-24(21)22-8-10-23(11-9-22)28-25-18-30(12-4-5-13-31(25)26(28)20-32)27(33)19-29-14-16-34-17-15-29/h2-3,6-11,25-26,28,32H,4-5,12-20H2,1H3/t25-,26-,28+/m0/s1.
What are the key properties of 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?
1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone has a molecular weight of 463.62 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 54668196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).