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

C18H33N3O — CID 110195688

IUPACN,N-dimethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCN(C)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C)[C@@H]23
InChIInChI=1S/C18H33N3O/c1-19(2)17(22)10-4-9-16-15-8-6-12-21-11-5-7-14(18(15)21)13-20(16)3/h14-16,18H,4-13H2,1-3H3/t14-,15+,16+,18-/m0/s1
InChIKeyMCXVMMBRYIFFPJ-LHHMISFZSA-N
MW307.48 g/mol
LogP2.05
Rot. Bonds4

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

N,N-dimethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (PubChem CID 110195688) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is N,N-dimethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
PubChem CID110195688
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC NameN,N-dimethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESCN(C)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C)[C@@H]23
InChIInChI=1S/C18H33N3O/c1-19(2)17(22)10-4-9-16-15-8-6-12-21-11-5-7-14(18(15)21)13-20(16)3/h14-16,18H,4-13H2,1-3H3/t14-,15+,16+,18-/m0/s1
InChIKeyMCXVMMBRYIFFPJ-LHHMISFZSA-N
XLogP2.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The IUPAC name of N,N-dimethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (CID 110195688) is N,N-dimethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.
What is the SMILES notation for N,N-dimethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The canonical SMILES for N,N-dimethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is CN(C)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C)[C@@H]23.
What is the InChIKey of N,N-dimethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The InChIKey is MCXVMMBRYIFFPJ-LHHMISFZSA-N. The full InChI is InChI=1S/C18H33N3O/c1-19(2)17(22)10-4-9-16-15-8-6-12-21-11-5-7-14(18(15)21)13-20(16)3/h14-16,18H,4-13H2,1-3H3/t14-,15+,16+,18-/m0/s1.
What are the key properties of N,N-dimethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
N,N-dimethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide has a molecular weight of 307.48 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is sourced from PubChem (CID 110195688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).