ethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C26H34N4O3 — CID 11590495

IUPACethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)N1CCc2c(c(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn2-c2ccccc2)C1
InChIInChI=1S/C26H34N4O3/c1-5-33-24(32)29-14-12-20-19(16-29)21(28-30(20)18-9-7-6-8-10-18)22(31)27-23-25(2,3)17-11-13-26(23,4)15-17/h6-10,17,23H,5,11-16H2,1-4H3,(H,27,31)
InChIKeyFHYSCJWIJNXGEQ-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.33
Rot. Bonds4

About ethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

ethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 11590495) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID11590495
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Nameethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)N1CCc2c(c(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn2-c2ccccc2)C1
InChIInChI=1S/C26H34N4O3/c1-5-33-24(32)29-14-12-20-19(16-29)21(28-30(20)18-9-7-6-8-10-18)22(31)27-23-25(2,3)17-11-13-26(23,4)15-17/h6-10,17,23H,5,11-16H2,1-4H3,(H,27,31)
InChIKeyFHYSCJWIJNXGEQ-UHFFFAOYSA-N
XLogP4.33
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Related Compounds

(2R,4R)-9-(2,4-difluorophenyl)-N-[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720571
N,N-diethyl-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 5082181
US10934302, Example 289
CID 155774149
Morpholin-4-yl-(1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methanone
CID 4226568
7-cyclohexyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 11540207
7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 11676194
1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 16123735
1-[(3-fluoro-4-methylphenyl)methyl]-5-(4-methylphenyl)-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide
CID 21310423
N5-(3,3-Dimethyl-2-oxobutyl)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-carboxamide
CID 24953782
N-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 24954480
3-(2,4-difluorophenyl)-N-(3,3-dimethyl-2-oxobutyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 24954481
1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 25025015

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 11590495) is ethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CCOC(=O)N1CCc2c(c(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn2-c2ccccc2)C1.
What is the InChIKey of ethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is FHYSCJWIJNXGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-5-33-24(32)29-14-12-20-19(16-29)21(28-30(20)18-9-7-6-8-10-18)22(31)27-23-25(2,3)17-11-13-26(23,4)15-17/h6-10,17,23H,5,11-16H2,1-4H3,(H,27,31).
What are the key properties of ethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
ethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 11590495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).