N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

C36H48ClN7O — CID 155516849

IUPACN-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21
InChIInChI=1S/C36H48ClN7O/c1-2-44-35-29(24-41-44)34(42-26-14-8-7-9-15-26)30(23-40-35)36(45)39-21-13-6-4-3-5-12-20-38-33-27-16-10-11-17-31(27)43-32-22-25(37)18-19-28(32)33/h18-19,22-24,26H,2-17,20-21H2,1H3,(H,38,43)(H,39,45)(H,40,42)
InChIKeyDIWOJIVCVPQWMA-UHFFFAOYSA-N
MW630.28 g/mol
LogP8.46
Rot. Bonds14

About N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 155516849) has the molecular formula C36H48ClN7O and a molecular weight of 630.28 g/mol. Its IUPAC name is N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID155516849
Molecular FormulaC36H48ClN7O
Molecular Weight630.28 g/mol
Exact Mass629.36
IUPAC NameN-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21
InChIInChI=1S/C36H48ClN7O/c1-2-44-35-29(24-41-44)34(42-26-14-8-7-9-15-26)30(23-40-35)36(45)39-21-13-6-4-3-5-12-20-38-33-27-16-10-11-17-31(27)43-32-22-25(37)18-19-28(32)33/h18-19,22-24,26H,2-17,20-21H2,1H3,(H,38,43)(H,39,45)(H,40,42)
InChIKeyDIWOJIVCVPQWMA-UHFFFAOYSA-N
XLogP8.46
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.28
LogP ≤ 58.46
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 N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 155516849) is N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21.
What is the InChIKey of N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is DIWOJIVCVPQWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48ClN7O/c1-2-44-35-29(24-41-44)34(42-26-14-8-7-9-15-26)30(23-40-35)36(45)39-21-13-6-4-3-5-12-20-38-33-27-16-10-11-17-31(27)43-32-22-25(37)18-19-28(32)33/h18-19,22-24,26H,2-17,20-21H2,1H3,(H,38,43)(H,39,45)(H,40,42).
What are the key properties of N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 630.28 g/mol, XLogP of 8.46, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 155516849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).