methyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

C27H31N5O3 — CID 126742234

IUPACmethyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC3C(CCN3C(C)=O)C2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C27H31N5O3/c1-17(33)31-14-11-19-16-30(13-12-22(19)31)23-15-21(27(34)35-2)28-26-24(23)25(18-7-6-8-18)29-32(26)20-9-4-3-5-10-20/h3-5,9-10,15,18-19,22H,6-8,11-14,16H2,1-2H3
InChIKeyDREYJVNUDWOGCC-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.92
Rot. Bonds4

About methyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

methyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126742234) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is methyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126742234
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Namemethyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC3C(CCN3C(C)=O)C2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C27H31N5O3/c1-17(33)31-14-11-19-16-30(13-12-22(19)31)23-15-21(27(34)35-2)28-26-24(23)25(18-7-6-8-18)29-32(26)20-9-4-3-5-10-20/h3-5,9-10,15,18-19,22H,6-8,11-14,16H2,1-2H3
InChIKeyDREYJVNUDWOGCC-UHFFFAOYSA-N
XLogP3.92
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-cyclobutyl-1-phenyl-4-piperidin-1-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741500
methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741740
3-cyclobutyl-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743859
methyl 3-cyclobutyl-4-(5-oxa-2-azaspiro[3.5]nonan-2-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742196
3-cyclobutyl-4-(4-formylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743494
methyl 3-cyclobutyl-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742597
3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743231
3-cyclobutyl-4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741573
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741878
3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743177
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen
CID 145290351
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxycarbonylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742200

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126742234) is methyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC3C(CCN3C(C)=O)C2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of methyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is DREYJVNUDWOGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-17(33)31-14-11-19-16-30(13-12-22(19)31)23-15-21(27(34)35-2)28-26-24(23)25(18-7-6-8-18)29-32(26)20-9-4-3-5-10-20/h3-5,9-10,15,18-19,22H,6-8,11-14,16H2,1-2H3.
What are the key properties of methyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126742234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).