4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one

C25H43N3O3 — CID 110875362

IUPAC4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one
SMILESCC(C)CCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1
InChIInChI=1S/C25H43N3O3/c1-19(2)10-11-24(30)28-18-20-6-4-12-27-13-5-7-21(25(20)27)22(28)8-3-9-23(29)26-14-16-31-17-15-26/h19-22,25H,3-18H2,1-2H3/t20-,21+,22+,25-/m0/s1
InChIKeyIJUTXXQCOCCFQO-OUMCCJGNSA-N
MW433.64 g/mol
LogP3.15
Rot. Bonds7

About 4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one

4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one (PubChem CID 110875362) has the molecular formula C25H43N3O3 and a molecular weight of 433.64 g/mol. Its IUPAC name is 4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one
PubChem CID110875362
Molecular FormulaC25H43N3O3
Molecular Weight433.64 g/mol
Exact Mass433.33
IUPAC Name4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one
SMILESCC(C)CCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1
InChIInChI=1S/C25H43N3O3/c1-19(2)10-11-24(30)28-18-20-6-4-12-27-13-5-7-21(25(20)27)22(28)8-3-9-23(29)26-14-16-31-17-15-26/h19-22,25H,3-18H2,1-2H3/t20-,21+,22+,25-/m0/s1
InChIKeyIJUTXXQCOCCFQO-OUMCCJGNSA-N
XLogP3.15
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one?
The IUPAC name of 4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one (CID 110875362) is 4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one.
What is the SMILES notation for 4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one?
The canonical SMILES for 4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one is CC(C)CCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1.
What is the InChIKey of 4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one?
The InChIKey is IJUTXXQCOCCFQO-OUMCCJGNSA-N. The full InChI is InChI=1S/C25H43N3O3/c1-19(2)10-11-24(30)28-18-20-6-4-12-27-13-5-7-21(25(20)27)22(28)8-3-9-23(29)26-14-16-31-17-15-26/h19-22,25H,3-18H2,1-2H3/t20-,21+,22+,25-/m0/s1.
What are the key properties of 4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one?
4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one has a molecular weight of 433.64 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]pentan-1-one is sourced from PubChem (CID 110875362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).