N-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

C28H43N5O2 — CID 110195957

IUPACN-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)NCCN1CCCCC1
InChIInChI=1S/C28H43N5O2/c34-26(30-14-19-31-15-2-1-3-16-31)12-4-11-25-24-10-7-18-32-17-6-9-23(27(24)32)21-33(25)28(35)22-8-5-13-29-20-22/h5,8,13,20,23-25,27H,1-4,6-7,9-12,14-19,21H2,(H,30,34)/t23-,24+,25+,27-/m0/s1
InChIKeySCNKJPATFIUWOH-FCRYVSRXSA-N
MW481.69 g/mol
LogP3.17
Rot. Bonds8

About N-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide

N-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (PubChem CID 110195957) has the molecular formula C28H43N5O2 and a molecular weight of 481.69 g/mol. Its IUPAC name is N-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.

Molecular Properties

Compound NameN-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
PubChem CID110195957
Molecular FormulaC28H43N5O2
Molecular Weight481.69 g/mol
Exact Mass481.34
IUPAC NameN-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)NCCN1CCCCC1
InChIInChI=1S/C28H43N5O2/c34-26(30-14-19-31-15-2-1-3-16-31)12-4-11-25-24-10-7-18-32-17-6-9-23(27(24)32)21-33(25)28(35)22-8-5-13-29-20-22/h5,8,13,20,23-25,27H,1-4,6-7,9-12,14-19,21H2,(H,30,34)/t23-,24+,25+,27-/m0/s1
InChIKeySCNKJPATFIUWOH-FCRYVSRXSA-N
XLogP3.17
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.69
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]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 N-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The IUPAC name of N-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide (CID 110195957) is N-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide.
What is the SMILES notation for N-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The canonical SMILES for N-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)NCCN1CCCCC1.
What is the InChIKey of N-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
The InChIKey is SCNKJPATFIUWOH-FCRYVSRXSA-N. The full InChI is InChI=1S/C28H43N5O2/c34-26(30-14-19-31-15-2-1-3-16-31)12-4-11-25-24-10-7-18-32-17-6-9-23(27(24)32)21-33(25)28(35)22-8-5-13-29-20-22/h5,8,13,20,23-25,27H,1-4,6-7,9-12,14-19,21H2,(H,30,34)/t23-,24+,25+,27-/m0/s1.
What are the key properties of N-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide?
N-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide has a molecular weight of 481.69 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperidin-1-ylethyl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide is sourced from PubChem (CID 110195957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).