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

C22H39N3O — CID 110195738

IUPAC4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCN(C(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C)[C@@H]34)CC1
InChIInChI=1S/C22H39N3O/c1-17-10-14-24(15-11-17)21(26)9-3-8-20-19-7-5-13-25-12-4-6-18(22(19)25)16-23(20)2/h17-20,22H,3-16H2,1-2H3/t18-,19+,20+,22-/m0/s1
InChIKeyAWOOBXNBEXBRJQ-HIUFNZKISA-N
MW361.57 g/mol
LogP3.22
Rot. Bonds4

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

4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperidin-1-yl)butan-1-one (PubChem CID 110195738) has the molecular formula C22H39N3O and a molecular weight of 361.57 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-(4-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperidin-1-yl)butan-1-one
PubChem CID110195738
Molecular FormulaC22H39N3O
Molecular Weight361.57 g/mol
Exact Mass361.31
IUPAC Name4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCC1CCN(C(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C)[C@@H]34)CC1
InChIInChI=1S/C22H39N3O/c1-17-10-14-24(15-11-17)21(26)9-3-8-20-19-7-5-13-25-12-4-6-18(22(19)25)16-23(20)2/h17-20,22H,3-16H2,1-2H3/t18-,19+,20+,22-/m0/s1
InChIKeyAWOOBXNBEXBRJQ-HIUFNZKISA-N
XLogP3.22
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 53.22
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-(4-methylpiperidin-1-yl)butan-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-(4-methylpiperidin-1-yl)butan-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-(4-methylpiperidin-1-yl)butan-1-one (CID 110195738) is 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperidin-1-yl)butan-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-(4-methylpiperidin-1-yl)butan-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-(4-methylpiperidin-1-yl)butan-1-one is CC1CCN(C(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C)[C@@H]34)CC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperidin-1-yl)butan-1-one?
The InChIKey is AWOOBXNBEXBRJQ-HIUFNZKISA-N. The full InChI is InChI=1S/C22H39N3O/c1-17-10-14-24(15-11-17)21(26)9-3-8-20-19-7-5-13-25-12-4-6-18(22(19)25)16-23(20)2/h17-20,22H,3-16H2,1-2H3/t18-,19+,20+,22-/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-(4-methylpiperidin-1-yl)butan-1-one?
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperidin-1-yl)butan-1-one has a molecular weight of 361.57 g/mol, XLogP of 3.22, 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-(4-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 110195738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).