ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

C30H35N5O4 — CID 126741427

IUPACethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N(CCOC)CCOC)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C30H35N5O4/c1-4-39-30(36)25-19-24(22-13-14-26(31-20-22)34(15-17-37-2)16-18-38-3)27-28(21-9-8-10-21)33-35(29(27)32-25)23-11-6-5-7-12-23/h5-7,11-14,19-21H,4,8-10,15-18H2,1-3H3
InChIKeyGRNPIKZPKABXNC-UHFFFAOYSA-N
MW529.64 g/mol
LogP5.03
Rot. Bonds12

About ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741427) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741427
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Nameethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N(CCOC)CCOC)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C30H35N5O4/c1-4-39-30(36)25-19-24(22-13-14-26(31-20-22)34(15-17-37-2)16-18-38-3)27-28(21-9-8-10-21)33-35(29(27)32-25)23-11-6-5-7-12-23/h5-7,11-14,19-21H,4,8-10,15-18H2,1-3H3
InChIKeyGRNPIKZPKABXNC-UHFFFAOYSA-N
XLogP5.03
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741427) is ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(N(CCOC)CCOC)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is GRNPIKZPKABXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-4-39-30(36)25-19-24(22-13-14-26(31-20-22)34(15-17-37-2)16-18-38-3)27-28(21-9-8-10-21)33-35(29(27)32-25)23-11-6-5-7-12-23/h5-7,11-14,19-21H,4,8-10,15-18H2,1-3H3.
What are the key properties of ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 5.03, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).