4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(dimethylamino)ethyl]butanamide

C21H38N4O2 — CID 110195823

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(dimethylamino)ethyl]butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCN(C)C
InChIInChI=1S/C21H38N4O2/c1-16(26)25-15-17-7-5-12-24-13-6-8-18(21(17)24)19(25)9-4-10-20(27)22-11-14-23(2)3/h17-19,21H,4-15H2,1-3H3,(H,22,27)/t17-,18+,19+,21-/m0/s1
InChIKeyRLQCAHVRNBJDFG-PXCRPINLSA-N
MW378.56 g/mol
LogP1.56
Rot. Bonds7

About 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(dimethylamino)ethyl]butanamide

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(dimethylamino)ethyl]butanamide (PubChem CID 110195823) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 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-[2-(dimethylamino)ethyl]butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(dimethylamino)ethyl]butanamide
PubChem CID110195823
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(dimethylamino)ethyl]butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCN(C)C
InChIInChI=1S/C21H38N4O2/c1-16(26)25-15-17-7-5-12-24-13-6-8-18(21(17)24)19(25)9-4-10-20(27)22-11-14-23(2)3/h17-19,21H,4-15H2,1-3H3,(H,22,27)/t17-,18+,19+,21-/m0/s1
InChIKeyRLQCAHVRNBJDFG-PXCRPINLSA-N
XLogP1.56
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(dimethylamino)ethyl]butanamide with MolForge

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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-[2-(dimethylamino)ethyl]butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(dimethylamino)ethyl]butanamide (CID 110195823) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(dimethylamino)ethyl]butanamide is CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCN(C)C.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(dimethylamino)ethyl]butanamide?
The InChIKey is RLQCAHVRNBJDFG-PXCRPINLSA-N. The full InChI is InChI=1S/C21H38N4O2/c1-16(26)25-15-17-7-5-12-24-13-6-8-18(21(17)24)19(25)9-4-10-20(27)22-11-14-23(2)3/h17-19,21H,4-15H2,1-3H3,(H,22,27)/t17-,18+,19+,21-/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-[2-(dimethylamino)ethyl]butanamide?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(dimethylamino)ethyl]butanamide has a molecular weight of 378.56 g/mol, XLogP of 1.56, 7 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-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(dimethylamino)ethyl]butanamide is sourced from PubChem (CID 110195823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).