(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

C30H40N4O3 — CID 110875400

IUPAC(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
SMILESCOc1ccc(C)cc1NC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)Nc1ccccc1
InChIInChI=1S/C30H40N4O3/c1-21-15-16-27(37-2)25(19-21)32-30(36)34-20-22-9-7-17-33-18-8-12-24(29(22)33)26(34)13-6-14-28(35)31-23-10-4-3-5-11-23/h3-5,10-11,15-16,19,22,24,26,29H,6-9,12-14,17-18,20H2,1-2H3,(H,31,35)(H,32,36)/t22-,24+,26+,29-/m0/s1
InChIKeyJJWOYPGVFPTSMZ-QEFFQVBRSA-N
MW504.68 g/mol
LogP5.52
Rot. Bonds7

About (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

(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 (PubChem CID 110875400) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110875400
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Name(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
SMILESCOc1ccc(C)cc1NC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)Nc1ccccc1
InChIInChI=1S/C30H40N4O3/c1-21-15-16-27(37-2)25(19-21)32-30(36)34-20-22-9-7-17-33-18-8-12-24(29(22)33)26(34)13-6-14-28(35)31-23-10-4-3-5-11-23/h3-5,10-11,15-16,19,22,24,26,29H,6-9,12-14,17-18,20H2,1-2H3,(H,31,35)(H,32,36)/t22-,24+,26+,29-/m0/s1
InChIKeyJJWOYPGVFPTSMZ-QEFFQVBRSA-N
XLogP5.52
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
4-[(5R,6R,9S,13S)-7-(cyclopropanecarbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110194869
4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-pyridin-3-ylbutanamide
CID 110875457
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-cyclopropylbutanamide
CID 110195819
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 118716667
5-[1-[(2-methoxy-5-methylphenyl)carbamoyl]piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46376027
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
2-N-(2-methoxy-5-methylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 43814288
1-(benzenesulfonyl)-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 2985320
4-[(5R,6R,9S,13S)-7-[2-(3-methoxyphenyl)acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
CID 110875339

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C)cc1NC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)Nc1ccccc1.
What is the InChIKey of (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?
The InChIKey is JJWOYPGVFPTSMZ-QEFFQVBRSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-21-15-16-27(37-2)25(19-21)32-30(36)34-20-22-9-7-17-33-18-8-12-24(29(22)33)26(34)13-6-14-28(35)31-23-10-4-3-5-11-23/h3-5,10-11,15-16,19,22,24,26,29H,6-9,12-14,17-18,20H2,1-2H3,(H,31,35)(H,32,36)/t22-,24+,26+,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 504.68 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110875400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).