4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one

C27H46N4O2 — CID 171359388

IUPAC4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one
SMILESCC(=O)N1CC2CCCN3CCCC(C23)C1CCCC(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H46N4O2/c1-21(32)31-20-22-8-6-16-30-17-7-9-24(27(22)30)25(31)10-5-11-26(33)29-18-12-23(13-19-29)28-14-3-2-4-15-28/h22-25,27H,2-20H2,1H3
InChIKeyUIWXESPPUOYZFS-UHFFFAOYSA-N
MW458.69 g/mol
LogP3.35
Rot. Bonds5

About 4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one

4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one (PubChem CID 171359388) has the molecular formula C27H46N4O2 and a molecular weight of 458.69 g/mol. Its IUPAC name is 4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one
PubChem CID171359388
Molecular FormulaC27H46N4O2
Molecular Weight458.69 g/mol
Exact Mass458.36
IUPAC Name4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one
SMILESCC(=O)N1CC2CCCN3CCCC(C23)C1CCCC(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H46N4O2/c1-21(32)31-20-22-8-6-16-30-17-7-9-24(27(22)30)25(31)10-5-11-26(33)29-18-12-23(13-19-29)28-14-3-2-4-15-28/h22-25,27H,2-20H2,1H3
InChIKeyUIWXESPPUOYZFS-UHFFFAOYSA-N
XLogP3.35
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.69
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one (CID 171359388) is 4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one is CC(=O)N1CC2CCCN3CCCC(C23)C1CCCC(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one?
The InChIKey is UIWXESPPUOYZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O2/c1-21(32)31-20-22-8-6-16-30-17-7-9-24(27(22)30)25(31)10-5-11-26(33)29-18-12-23(13-19-29)28-14-3-2-4-15-28/h22-25,27H,2-20H2,1H3.
What are the key properties of 4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one?
4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one has a molecular weight of 458.69 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 171359388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).