1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone

C19H31N3O3 — CID 110141724

IUPAC1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone
SMILESCC(=O)N1[C@@H]2CN(C(=O)CN3CCOCC3)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C19H31N3O3/c1-14(23)22-15-11-19(2)16(5-3-4-6-17(19)22)21(12-15)18(24)13-20-7-9-25-10-8-20/h15-17H,3-13H2,1-2H3/t15-,16+,17-,19+/m0/s1
InChIKeyMZXSCPFOTBODNO-MJQMVNBJSA-N
MW349.48 g/mol
LogP1.10
Rot. Bonds2

About 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone

1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone (PubChem CID 110141724) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone
PubChem CID110141724
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone
SMILESCC(=O)N1[C@@H]2CN(C(=O)CN3CCOCC3)[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C19H31N3O3/c1-14(23)22-15-11-19(2)16(5-3-4-6-17(19)22)21(12-15)18(24)13-20-7-9-25-10-8-20/h15-17H,3-13H2,1-2H3/t15-,16+,17-,19+/m0/s1
InChIKeyMZXSCPFOTBODNO-MJQMVNBJSA-N
XLogP1.10
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone (CID 110141724) is 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone is CC(=O)N1[C@@H]2CN(C(=O)CN3CCOCC3)[C@@H]3CCCC[C@H]1[C@]3(C)C2.
What is the InChIKey of 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone?
The InChIKey is MZXSCPFOTBODNO-MJQMVNBJSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-14(23)22-15-11-19(2)16(5-3-4-6-17(19)22)21(12-15)18(24)13-20-7-9-25-10-8-20/h15-17H,3-13H2,1-2H3/t15-,16+,17-,19+/m0/s1.
What are the key properties of 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone?
1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone has a molecular weight of 349.48 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,9S,10R)-12-acetyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 110141724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).