4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one

C22H38N4O2 — CID 110195815

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C22H38N4O2/c1-17(27)26-16-18-6-4-10-25-11-5-7-19(22(18)25)20(26)8-3-9-21(28)24-14-12-23(2)13-15-24/h18-20,22H,3-16H2,1-2H3/t18-,19+,20+,22-/m0/s1
InChIKeyLEDWGXVHBOUFJP-HIUFNZKISA-N
MW390.57 g/mol
LogP1.65
Rot. Bonds4

About 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 110195815) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID110195815
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C22H38N4O2/c1-17(27)26-16-18-6-4-10-25-11-5-7-19(22(18)25)20(26)8-3-9-21(28)24-14-12-23(2)13-15-24/h18-20,22H,3-16H2,1-2H3/t18-,19+,20+,22-/m0/s1
InChIKeyLEDWGXVHBOUFJP-HIUFNZKISA-N
XLogP1.65
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one (CID 110195815) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one is CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCN(C)CC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is LEDWGXVHBOUFJP-HIUFNZKISA-N. The full InChI is InChI=1S/C22H38N4O2/c1-17(27)26-16-18-6-4-10-25-11-5-7-19(22(18)25)20(26)8-3-9-21(28)24-14-12-23(2)13-15-24/h18-20,22H,3-16H2,1-2H3/t18-,19+,20+,22-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 390.57 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 110195815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).