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

C22H40N4O — CID 110195726

IUPAC4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-methylpiperidin-4-yl)butanamide
SMILESCN1CCC(NC(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C)[C@@H]34)CC1
InChIInChI=1S/C22H40N4O/c1-24-14-10-18(11-15-24)23-21(27)9-3-8-20-19-7-5-13-26-12-4-6-17(22(19)26)16-25(20)2/h17-20,22H,3-16H2,1-2H3,(H,23,27)/t17-,19+,20+,22-/m0/s1
InChIKeyHOQCVXCKVUNGDL-RYTRXMBJSA-N
MW376.59 g/mol
LogP2.17
Rot. Bonds5

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

4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-methylpiperidin-4-yl)butanamide (PubChem CID 110195726) has the molecular formula C22H40N4O and a molecular weight of 376.59 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-methylpiperidin-4-yl)butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-methylpiperidin-4-yl)butanamide
PubChem CID110195726
Molecular FormulaC22H40N4O
Molecular Weight376.59 g/mol
Exact Mass376.32
IUPAC Name4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-methylpiperidin-4-yl)butanamide
SMILESCN1CCC(NC(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C)[C@@H]34)CC1
InChIInChI=1S/C22H40N4O/c1-24-14-10-18(11-15-24)23-21(27)9-3-8-20-19-7-5-13-26-12-4-6-17(22(19)26)16-25(20)2/h17-20,22H,3-16H2,1-2H3,(H,23,27)/t17-,19+,20+,22-/m0/s1
InChIKeyHOQCVXCKVUNGDL-RYTRXMBJSA-N
XLogP2.17
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-methylpiperidin-4-yl)butanamide 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]-N-(1-methylpiperidin-4-yl)butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-methylpiperidin-4-yl)butanamide (CID 110195726) is 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-methylpiperidin-4-yl)butanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-methylpiperidin-4-yl)butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-methylpiperidin-4-yl)butanamide is CN1CCC(NC(=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]-N-(1-methylpiperidin-4-yl)butanamide?
The InChIKey is HOQCVXCKVUNGDL-RYTRXMBJSA-N. The full InChI is InChI=1S/C22H40N4O/c1-24-14-10-18(11-15-24)23-21(27)9-3-8-20-19-7-5-13-26-12-4-6-17(22(19)26)16-25(20)2/h17-20,22H,3-16H2,1-2H3,(H,23,27)/t17-,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]-N-(1-methylpiperidin-4-yl)butanamide?
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-methylpiperidin-4-yl)butanamide has a molecular weight of 376.59 g/mol, XLogP of 2.17, 5 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-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-methylpiperidin-4-yl)butanamide is sourced from PubChem (CID 110195726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).