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

C24H42N4O2 — CID 110195793

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(1-methylpiperidin-4-yl)butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C24H42N4O2/c1-18(29)28-17-19-7-5-13-27-14-6-8-21(24(19)27)22(28)9-4-10-23(30)26(3)20-11-15-25(2)16-12-20/h19-22,24H,4-17H2,1-3H3/t19-,21+,22+,24-/m0/s1
InChIKeyYJXDNXCQHXOHNK-BQUSRXHISA-N
MW418.63 g/mol
LogP2.43
Rot. Bonds5

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

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(1-methylpiperidin-4-yl)butanamide (PubChem CID 110195793) 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-methyl-N-(1-methylpiperidin-4-yl)butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(1-methylpiperidin-4-yl)butanamide
PubChem CID110195793
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-methyl-N-(1-methylpiperidin-4-yl)butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C24H42N4O2/c1-18(29)28-17-19-7-5-13-27-14-6-8-21(24(19)27)22(28)9-4-10-23(30)26(3)20-11-15-25(2)16-12-20/h19-22,24H,4-17H2,1-3H3/t19-,21+,22+,24-/m0/s1
InChIKeyYJXDNXCQHXOHNK-BQUSRXHISA-N
XLogP2.43
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-methyl-N-(1-methylpiperidin-4-yl)butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(1-methylpiperidin-4-yl)butanamide (CID 110195793) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(1-methylpiperidin-4-yl)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-methyl-N-(1-methylpiperidin-4-yl)butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(1-methylpiperidin-4-yl)butanamide is CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N(C)C1CCN(C)CC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(1-methylpiperidin-4-yl)butanamide?
The InChIKey is YJXDNXCQHXOHNK-BQUSRXHISA-N. The full InChI is InChI=1S/C24H42N4O2/c1-18(29)28-17-19-7-5-13-27-14-6-8-21(24(19)27)22(28)9-4-10-23(30)26(3)20-11-15-25(2)16-12-20/h19-22,24H,4-17H2,1-3H3/t19-,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-methyl-N-(1-methylpiperidin-4-yl)butanamide?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(1-methylpiperidin-4-yl)butanamide has a molecular weight of 418.63 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 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-methyl-N-(1-methylpiperidin-4-yl)butanamide is sourced from PubChem (CID 110195793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).