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

C30H39N3O4 — CID 110195884

IUPAC4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2,5-dimethoxyphenyl)butanamide
SMILESCOc1ccc(OC)c(NC(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)c2ccccc2)[C@@H]34)c1
InChIInChI=1S/C30H39N3O4/c1-36-23-15-16-27(37-2)25(19-23)31-28(34)14-6-13-26-24-12-8-18-32-17-7-11-22(29(24)32)20-33(26)30(35)21-9-4-3-5-10-21/h3-5,9-10,15-16,19,22,24,26,29H,6-8,11-14,17-18,20H2,1-2H3,(H,31,34)/t22-,24+,26+,29-/m0/s1
InChIKeyFOYWUPJYGMSJIE-QEFFQVBRSA-N
MW505.66 g/mol
LogP4.83
Rot. Bonds8

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

4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2,5-dimethoxyphenyl)butanamide (PubChem CID 110195884) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 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-(2,5-dimethoxyphenyl)butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2,5-dimethoxyphenyl)butanamide
PubChem CID110195884
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Name4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2,5-dimethoxyphenyl)butanamide
SMILESCOc1ccc(OC)c(NC(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)c2ccccc2)[C@@H]34)c1
InChIInChI=1S/C30H39N3O4/c1-36-23-15-16-27(37-2)25(19-23)31-28(34)14-6-13-26-24-12-8-18-32-17-7-11-22(29(24)32)20-33(26)30(35)21-9-4-3-5-10-21/h3-5,9-10,15-16,19,22,24,26,29H,6-8,11-14,17-18,20H2,1-2H3,(H,31,34)/t22-,24+,26+,29-/m0/s1
InChIKeyFOYWUPJYGMSJIE-QEFFQVBRSA-N
XLogP4.83
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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,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-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperidin-1-yl)butan-1-one
CID 110195917
N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194862
methyl 4-[(5R,6R,9R,13S)-7-(2,2-dimethylpropanoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 134151440
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 11930996
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194847
3-(4-acetylpiperazin-1-yl)-N-(2,5-dimethoxyphenyl)propanamide
CID 109018366
N-(2,5-dimethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 13368854
N-(2,5-dimethoxyphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 31305972
methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 86581817

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-(2,5-dimethoxyphenyl)butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2,5-dimethoxyphenyl)butanamide (CID 110195884) is 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2,5-dimethoxyphenyl)butanamide is COc1ccc(OC)c(NC(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)c2ccccc2)[C@@H]34)c1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2,5-dimethoxyphenyl)butanamide?
The InChIKey is FOYWUPJYGMSJIE-QEFFQVBRSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-36-23-15-16-27(37-2)25(19-23)31-28(34)14-6-13-26-24-12-8-18-32-17-7-11-22(29(24)32)20-33(26)30(35)21-9-4-3-5-10-21/h3-5,9-10,15-16,19,22,24,26,29H,6-8,11-14,17-18,20H2,1-2H3,(H,31,34)/t22-,24+,26+,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-(2,5-dimethoxyphenyl)butanamide?
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2,5-dimethoxyphenyl)butanamide has a molecular weight of 505.66 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2,5-dimethoxyphenyl)butanamide is sourced from PubChem (CID 110195884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).