4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-piperidin-1-ylethyl)butanamide

C24H42N4O2 — CID 110195814

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-piperidin-1-ylethyl)butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCN1CCCCC1
InChIInChI=1S/C24H42N4O2/c1-19(29)28-18-20-8-6-15-27-16-7-9-21(24(20)27)22(28)10-5-11-23(30)25-12-17-26-13-3-2-4-14-26/h20-22,24H,2-18H2,1H3,(H,25,30)/t20-,21+,22+,24-/m0/s1
InChIKeyMZYOPVSMTCZTEA-NXYDZRKXSA-N
MW418.63 g/mol
LogP2.48
Rot. Bonds7

About 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-piperidin-1-ylethyl)butanamide

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-piperidin-1-ylethyl)butanamide (PubChem CID 110195814) has the molecular formula C24H42N4O2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-piperidin-1-ylethyl)butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-piperidin-1-ylethyl)butanamide
PubChem CID110195814
Molecular FormulaC24H42N4O2
Molecular Weight418.63 g/mol
Exact Mass418.33
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-piperidin-1-ylethyl)butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCN1CCCCC1
InChIInChI=1S/C24H42N4O2/c1-19(29)28-18-20-8-6-15-27-16-7-9-21(24(20)27)22(28)10-5-11-23(30)25-12-17-26-13-3-2-4-14-26/h20-22,24H,2-18H2,1H3,(H,25,30)/t20-,21+,22+,24-/m0/s1
InChIKeyMZYOPVSMTCZTEA-NXYDZRKXSA-N
XLogP2.48
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-piperidin-1-ylethyl)butanamide 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]-N-(2-piperidin-1-ylethyl)butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-piperidin-1-ylethyl)butanamide (CID 110195814) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-piperidin-1-ylethyl)butanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-piperidin-1-ylethyl)butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-piperidin-1-ylethyl)butanamide is CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCN1CCCCC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-piperidin-1-ylethyl)butanamide?
The InChIKey is MZYOPVSMTCZTEA-NXYDZRKXSA-N. The full InChI is InChI=1S/C24H42N4O2/c1-19(29)28-18-20-8-6-15-27-16-7-9-21(24(20)27)22(28)10-5-11-23(30)25-12-17-26-13-3-2-4-14-26/h20-22,24H,2-18H2,1H3,(H,25,30)/t20-,21+,22+,24-/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]-N-(2-piperidin-1-ylethyl)butanamide?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-piperidin-1-ylethyl)butanamide has a molecular weight of 418.63 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 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]-N-(2-piperidin-1-ylethyl)butanamide is sourced from PubChem (CID 110195814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).