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

C25H35N3O2 — CID 110194869

IUPAC4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)C1CC1)[C@@H]23)Nc1ccccc1
InChIInChI=1S/C25H35N3O2/c29-23(26-20-8-2-1-3-9-20)12-4-11-22-21-10-6-16-27-15-5-7-19(24(21)27)17-28(22)25(30)18-13-14-18/h1-3,8-9,18-19,21-22,24H,4-7,10-17H2,(H,26,29)/t19-,21+,22+,24-/m0/s1
InChIKeyKKBDEBJRRPLBBN-BQUSRXHISA-N
MW409.57 g/mol
LogP3.91
Rot. Bonds6

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

4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide (PubChem CID 110194869) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
PubChem CID110194869
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
SMILESO=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)C1CC1)[C@@H]23)Nc1ccccc1
InChIInChI=1S/C25H35N3O2/c29-23(26-20-8-2-1-3-9-20)12-4-11-22-21-10-6-16-27-15-5-7-19(24(21)27)17-28(22)25(30)18-13-14-18/h1-3,8-9,18-19,21-22,24H,4-7,10-17H2,(H,26,29)/t19-,21+,22+,24-/m0/s1
InChIKeyKKBDEBJRRPLBBN-BQUSRXHISA-N
XLogP3.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110875395
4-[(5R,6R,9S,13S)-7-(3-fluorobenzoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110194870
4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-pyridin-3-ylbutanamide
CID 110875457
(5R,6R,9S,13S)-6-(4-anilino-4-oxobutyl)-N-(2-methoxy-5-methylphenyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
CID 110875400
4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide
CID 122190991
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 110195798
N-benzyl-4-[(5R,6R,9S,13S)-7-(thiophene-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110875408
N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194847
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-cyclopropylbutanamide
CID 110195819
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-morpholin-4-ylethyl)butanamide
CID 110195906
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide
CID 110195689
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperidin-1-yl)butan-1-one
CID 110195917

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide (CID 110194869) is 4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide is O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)C1CC1)[C@@H]23)Nc1ccccc1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide?
The InChIKey is KKBDEBJRRPLBBN-BQUSRXHISA-N. The full InChI is InChI=1S/C25H35N3O2/c29-23(26-20-8-2-1-3-9-20)12-4-11-22-21-10-6-16-27-15-5-7-19(24(21)27)17-28(22)25(30)18-13-14-18/h1-3,8-9,18-19,21-22,24H,4-7,10-17H2,(H,26,29)/t19-,21+,22+,24-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide?
4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide has a molecular weight of 409.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide is sourced from PubChem (CID 110194869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).