8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C30H39N7O2 — CID 70239302

IUPAC8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCn1ncc2c(NC(C)C3CCCCC3)c(C(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)cnc21
InChIInChI=1S/C30H39N7O2/c1-3-37-27-24(19-33-37)26(34-21(2)22-10-6-4-7-11-22)25(18-31-27)28(38)35-16-14-30(15-17-35)29(39)32-20-36(30)23-12-8-5-9-13-23/h5,8-9,12-13,18-19,21-22H,3-4,6-7,10-11,14-17,20H2,1-2H3,(H,31,34)(H,32,39)
InChIKeyNLZYYUSYELZETI-UHFFFAOYSA-N
MW529.69 g/mol
LogP4.40
Rot. Bonds6

About 8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 70239302) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID70239302
Molecular FormulaC30H39N7O2
Molecular Weight529.69 g/mol
Exact Mass529.32
IUPAC Name8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCn1ncc2c(NC(C)C3CCCCC3)c(C(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)cnc21
InChIInChI=1S/C30H39N7O2/c1-3-37-27-24(19-33-37)26(34-21(2)22-10-6-4-7-11-22)25(18-31-27)28(38)35-16-14-30(15-17-35)29(39)32-20-36(30)23-12-8-5-9-13-23/h5,8-9,12-13,18-19,21-22H,3-4,6-7,10-11,14-17,20H2,1-2H3,(H,31,34)(H,32,39)
InChIKeyNLZYYUSYELZETI-UHFFFAOYSA-N
XLogP4.40
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 70239302) is 8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCn1ncc2c(NC(C)C3CCCCC3)c(C(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)cnc21.
What is the InChIKey of 8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is NLZYYUSYELZETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-3-37-27-24(19-33-37)26(34-21(2)22-10-6-4-7-11-22)25(18-31-27)28(38)35-16-14-30(15-17-35)29(39)32-20-36(30)23-12-8-5-9-13-23/h5,8-9,12-13,18-19,21-22H,3-4,6-7,10-11,14-17,20H2,1-2H3,(H,31,34)(H,32,39).
What are the key properties of 8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 529.69 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 70239302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).