1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one

C31H47N5O2 — CID 110875564

About 1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one

1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one (PubChem CID 110875564) has the molecular formula C31H47N5O2 and a molecular weight of 521.75 g/mol. Its IUPAC name is 1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
• PubChem CID: 110875564
• Molecular Formula: C31H47N5O2
• Molecular Weight: 521.75 g/mol
• Exact Mass: 521.37
• IUPAC Name: 1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
• SMILES: O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C31H47N5O2/c37-29(34-20-13-26(14-21-34)33-16-2-1-3-17-33)12-4-11-28-27-10-7-19-35-18-6-9-25(30(27)35)23-36(28)31(38)24-8-5-15-32-22-24/h5,8,15,22,25-28,30H,1-4,6-7,9-14,16-21,23H2/t25-,27+,28+,30-/m0/s1
• InChIKey: HCXMENGDFOXOAZ-UKRRFPHRSA-N
• XLogP: 4.04
• TPSA: 59.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.75
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one?

The IUPAC name of 1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one (CID 110875564) is 1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one.

What is the SMILES notation for 1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one?

The canonical SMILES for 1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one is O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)N1CCC(N2CCCCC2)CC1.

What is the InChIKey of 1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one?

The InChIKey is HCXMENGDFOXOAZ-UKRRFPHRSA-N. The full InChI is InChI=1S/C31H47N5O2/c37-29(34-20-13-26(14-21-34)33-16-2-1-3-17-33)12-4-11-28-27-10-7-19-35-18-6-9-25(30(27)35)23-36(28)31(38)24-8-5-15-32-22-24/h5,8,15,22,25-28,30H,1-4,6-7,9-14,16-21,23H2/t25-,27+,28+,30-/m0/s1.

What are the key properties of 1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one?

1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one has a molecular weight of 521.75 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one is sourced from PubChem (CID 110875564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).