4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide

C30H40N4O2 — CID 110195903

IUPAC4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide
SMILESCN(CCc1ccccn1)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23
InChIInChI=1S/C30H40N4O2/c1-32(21-17-25-13-5-6-18-31-25)28(35)16-7-15-27-26-14-9-20-33-19-8-12-24(29(26)33)22-34(27)30(36)23-10-3-2-4-11-23/h2-6,10-11,13,18,24,26-27,29H,7-9,12,14-17,19-22H2,1H3/t24-,26+,27+,29-/m0/s1
InChIKeyOKNVEOPIMNADBD-JGOFXRRVSA-N
MW488.68 g/mol
LogP4.27
Rot. Bonds8

About 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide

4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide (PubChem CID 110195903) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide
PubChem CID110195903
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC Name4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide
SMILESCN(CCc1ccccn1)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23
InChIInChI=1S/C30H40N4O2/c1-32(21-17-25-13-5-6-18-31-25)28(35)16-7-15-27-26-14-9-20-33-19-8-12-24(29(26)33)22-34(27)30(36)23-10-3-2-4-11-23/h2-6,10-11,13,18,24,26-27,29H,7-9,12,14-17,19-22H2,1H3/t24-,26+,27+,29-/m0/s1
InChIKeyOKNVEOPIMNADBD-JGOFXRRVSA-N
XLogP4.27
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide (CID 110195903) is 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide is CN(CCc1ccccn1)C(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide?
The InChIKey is OKNVEOPIMNADBD-JGOFXRRVSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-32(21-17-25-13-5-6-18-31-25)28(35)16-7-15-27-26-14-9-20-33-19-8-12-24(29(26)33)22-34(27)30(36)23-10-3-2-4-11-23/h2-6,10-11,13,18,24,26-27,29H,7-9,12,14-17,19-22H2,1H3/t24-,26+,27+,29-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide?
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide has a molecular weight of 488.68 g/mol, XLogP of 4.27, 8 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-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide is sourced from PubChem (CID 110195903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).