4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C36H49N7O — CID 155517795

IUPAC4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIInChI=1S/C36H49N7O/c1-2-43-35-29(25-40-43)34(41-26-16-8-7-9-17-26)30(24-39-35)36(44)38-23-15-6-4-3-5-14-22-37-33-27-18-10-12-20-31(27)42-32-21-13-11-19-28(32)33/h10,12,18,20,24-26H,2-9,11,13-17,19,21-23H2,1H3,(H,37,42)(H,38,44)(H,39,41)
InChIKeyQDLFZSXYMYOCBX-UHFFFAOYSA-N
MW595.84 g/mol
LogP7.81
Rot. Bonds14

About 4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 155517795) has the molecular formula C36H49N7O and a molecular weight of 595.84 g/mol. Its IUPAC name is 4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID155517795
Molecular FormulaC36H49N7O
Molecular Weight595.84 g/mol
Exact Mass595.40
IUPAC Name4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIInChI=1S/C36H49N7O/c1-2-43-35-29(25-40-43)34(41-26-16-8-7-9-17-26)30(24-39-35)36(44)38-23-15-6-4-3-5-14-22-37-33-27-18-10-12-20-31(27)42-32-21-13-11-19-28(32)33/h10,12,18,20,24-26H,2-9,11,13-17,19,21-23H2,1H3,(H,37,42)(H,38,44)(H,39,41)
InChIKeyQDLFZSXYMYOCBX-UHFFFAOYSA-N
XLogP7.81
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.84
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 155517795) is 4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21.
What is the InChIKey of 4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is QDLFZSXYMYOCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N7O/c1-2-43-35-29(25-40-43)34(41-26-16-8-7-9-17-26)30(24-39-35)36(44)38-23-15-6-4-3-5-14-22-37-33-27-18-10-12-20-31(27)42-32-21-13-11-19-28(32)33/h10,12,18,20,24-26H,2-9,11,13-17,19,21-23H2,1H3,(H,37,42)(H,38,44)(H,39,41).
What are the key properties of 4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 595.84 g/mol, XLogP of 7.81, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-1-ethyl-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 155517795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).