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

C24H41N3O3 — CID 110875345

IUPAC3-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one
SMILESCC(C)CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1
InChIInChI=1S/C24H41N3O3/c1-18(2)16-23(29)27-17-19-6-4-10-26-11-5-7-20(24(19)26)21(27)8-3-9-22(28)25-12-14-30-15-13-25/h18-21,24H,3-17H2,1-2H3/t19-,20+,21+,24-/m0/s1
InChIKeyNVUYJSKCSYJARR-BLRYILKCSA-N
MW419.61 g/mol
LogP2.76
Rot. Bonds6

About 3-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one

3-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one (PubChem CID 110875345) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is 3-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one
PubChem CID110875345
Molecular FormulaC24H41N3O3
Molecular Weight419.61 g/mol
Exact Mass419.31
IUPAC Name3-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one
SMILESCC(C)CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1
InChIInChI=1S/C24H41N3O3/c1-18(2)16-23(29)27-17-19-6-4-10-26-11-5-7-20(24(19)26)21(27)8-3-9-22(28)25-12-14-30-15-13-25/h18-21,24H,3-17H2,1-2H3/t19-,20+,21+,24-/m0/s1
InChIKeyNVUYJSKCSYJARR-BLRYILKCSA-N
XLogP2.76
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one (CID 110875345) is 3-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one is CC(C)CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1.
What is the InChIKey of 3-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one?
The InChIKey is NVUYJSKCSYJARR-BLRYILKCSA-N. The full InChI is InChI=1S/C24H41N3O3/c1-18(2)16-23(29)27-17-19-6-4-10-26-11-5-7-20(24(19)26)21(27)8-3-9-22(28)25-12-14-30-15-13-25/h18-21,24H,3-17H2,1-2H3/t19-,20+,21+,24-/m0/s1.
What are the key properties of 3-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one?
3-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one has a molecular weight of 419.61 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5R,6R,9S,13S)-6-(4-morpholin-4-yl-4-oxobutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-7-yl]butan-1-one is sourced from PubChem (CID 110875345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).