N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide

C26H30N4O4 — CID 98148996

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide
SMILESCc1c(NC(=O)CCCCCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H30N4O4/c1-16-23(26(34)30(28(16)2)19-9-5-3-6-10-19)27-20(31)11-7-4-8-14-29-24(32)21-17-12-13-18(15-17)22(21)25(29)33/h3,5-6,9-10,12-13,17-18,21-22H,4,7-8,11,14-15H2,1-2H3,(H,27,31)/t17-,18-,21-,22+/m0/s1
InChIKeyAJMKUSYEQFTOGI-YHDSQAASSA-N
MW462.55 g/mol
LogP2.79
Rot. Bonds8

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide (PubChem CID 98148996) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide
PubChem CID98148996
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide
SMILESCc1c(NC(=O)CCCCCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H30N4O4/c1-16-23(26(34)30(28(16)2)19-9-5-3-6-10-19)27-20(31)11-7-4-8-14-29-24(32)21-17-12-13-18(15-17)22(21)25(29)33/h3,5-6,9-10,12-13,17-18,21-22H,4,7-8,11,14-15H2,1-2H3,(H,27,31)/t17-,18-,21-,22+/m0/s1
InChIKeyAJMKUSYEQFTOGI-YHDSQAASSA-N
XLogP2.79
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98208541
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)dodecanamide
CID 4117225
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide
CID 50740504
7-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptanamide;hydrochloride
CID 119669086
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(2-methylphenyl)propanamide
CID 54774886
4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide;hydrochloride
CID 119261471
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
(1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1279767
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-pyrrolidin-1-ylsulfonylbutanamide
CID 112843813
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide
CID 46575255
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]cyclohexyl]acetamide
CID 23853815
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide (CID 98148996) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide is Cc1c(NC(=O)CCCCCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide?
The InChIKey is AJMKUSYEQFTOGI-YHDSQAASSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-16-23(26(34)30(28(16)2)19-9-5-3-6-10-19)27-20(31)11-7-4-8-14-29-24(32)21-17-12-13-18(15-17)22(21)25(29)33/h3,5-6,9-10,12-13,17-18,21-22H,4,7-8,11,14-15H2,1-2H3,(H,27,31)/t17-,18-,21-,22+/m0/s1.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide has a molecular weight of 462.55 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanamide is sourced from PubChem (CID 98148996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).