4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one

C21H34N4O3 — CID 110195822

IUPAC4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCNC(=O)C1
InChIInChI=1S/C21H34N4O3/c1-15(26)25-13-16-5-3-10-23-11-4-6-17(21(16)23)18(25)7-2-8-20(28)24-12-9-22-19(27)14-24/h16-18,21H,2-14H2,1H3,(H,22,27)/t16-,17+,18+,21-/m0/s1
InChIKeyWBIVCIDDEAJPPR-OOSNJVJTSA-N
MW390.53 g/mol
LogP0.84
Rot. Bonds4

About 4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one

4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one (PubChem CID 110195822) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one
PubChem CID110195822
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCNC(=O)C1
InChIInChI=1S/C21H34N4O3/c1-15(26)25-13-16-5-3-10-23-11-4-6-17(21(16)23)18(25)7-2-8-20(28)24-12-9-22-19(27)14-24/h16-18,21H,2-14H2,1H3,(H,22,27)/t16-,17+,18+,21-/m0/s1
InChIKeyWBIVCIDDEAJPPR-OOSNJVJTSA-N
XLogP0.84
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one?
The IUPAC name of 4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one (CID 110195822) is 4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one?
The canonical SMILES for 4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one is CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one?
The InChIKey is WBIVCIDDEAJPPR-OOSNJVJTSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-15(26)25-13-16-5-3-10-23-11-4-6-17(21(16)23)18(25)7-2-8-20(28)24-12-9-22-19(27)14-24/h16-18,21H,2-14H2,1H3,(H,22,27)/t16-,17+,18+,21-/m0/s1.
What are the key properties of 4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one?
4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one has a molecular weight of 390.53 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoyl]piperazin-2-one is sourced from PubChem (CID 110195822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).