4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide

C22H35N5O2 — CID 110194907

IUPAC4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide
SMILESCCn1nccc1C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC
InChIInChI=1S/C22H35N5O2/c1-3-27-19(11-12-24-27)22(29)26-15-16-7-5-13-25-14-6-8-17(21(16)25)18(26)9-4-10-20(28)23-2/h11-12,16-18,21H,3-10,13-15H2,1-2H3,(H,23,28)/t16-,17+,18+,21-/m0/s1
InChIKeyJZZAAJOGLSSYDT-OOSNJVJTSA-N
MW401.56 g/mol
LogP2.13
Rot. Bonds6

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

4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide (PubChem CID 110194907) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide
PubChem CID110194907
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide
SMILESCCn1nccc1C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC
InChIInChI=1S/C22H35N5O2/c1-3-27-19(11-12-24-27)22(29)26-15-16-7-5-13-25-14-6-8-17(21(16)25)18(26)9-4-10-20(28)23-2/h11-12,16-18,21H,3-10,13-15H2,1-2H3,(H,23,28)/t16-,17+,18+,21-/m0/s1
InChIKeyJZZAAJOGLSSYDT-OOSNJVJTSA-N
XLogP2.13
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide with MolForge

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Related Compounds

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 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate
CID 110194916
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-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-cyclopropylbutanamide
CID 110195819
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-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-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperidin-1-yl)butan-1-one
CID 110195917
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide
CID 110195751
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
CID 110195789
(5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
CID 110194858
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide
CID 110195689
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-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide (CID 110194907) is 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide is CCn1nccc1C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide?
The InChIKey is JZZAAJOGLSSYDT-OOSNJVJTSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-3-27-19(11-12-24-27)22(29)26-15-16-7-5-13-25-14-6-8-17(21(16)25)18(26)9-4-10-20(28)23-2/h11-12,16-18,21H,3-10,13-15H2,1-2H3,(H,23,28)/t16-,17+,18+,21-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide?
4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide has a molecular weight of 401.56 g/mol, XLogP of 2.13, 6 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-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-methylbutanamide is sourced from PubChem (CID 110194907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).