4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one

C21H37N3O — CID 110195740

IUPAC4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one
SMILESCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCCCC1
InChIInChI=1S/C21H37N3O/c1-22-16-17-8-6-14-24-15-7-9-18(21(17)24)19(22)10-5-11-20(25)23-12-3-2-4-13-23/h17-19,21H,2-16H2,1H3/t17-,18+,19+,21-/m0/s1
InChIKeyPBMAKFPZVUPEAY-PXCRPINLSA-N
MW347.55 g/mol
LogP2.97
Rot. Bonds4

About 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one

4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one (PubChem CID 110195740) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one
PubChem CID110195740
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC Name4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one
SMILESCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCCCC1
InChIInChI=1S/C21H37N3O/c1-22-16-17-8-6-14-24-15-7-9-18(21(17)24)19(22)10-5-11-20(25)23-12-3-2-4-13-23/h17-19,21H,2-16H2,1H3/t17-,18+,19+,21-/m0/s1
InChIKeyPBMAKFPZVUPEAY-PXCRPINLSA-N
XLogP2.97
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one (CID 110195740) is 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one is CN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCCCC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one?
The InChIKey is PBMAKFPZVUPEAY-PXCRPINLSA-N. The full InChI is InChI=1S/C21H37N3O/c1-22-16-17-8-6-14-24-15-7-9-18(21(17)24)19(22)10-5-11-20(25)23-12-3-2-4-13-23/h17-19,21H,2-16H2,1H3/t17-,18+,19+,21-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one?
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one has a molecular weight of 347.55 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 110195740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).