8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one

C22H26N4O — CID 11545056

IUPAC8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one
SMILESCCn1c(=O)c2c(C)[nH]nc2c2cc(C#CCN3[C@@H](C)CC[C@@H]3C)ccc21
InChIInChI=1S/C22H26N4O/c1-5-25-19-11-10-17(7-6-12-26-14(2)8-9-15(26)3)13-18(19)21-20(22(25)27)16(4)23-24-21/h10-11,13-15H,5,8-9,12H2,1-4H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyGLQXQYIDCGNKRQ-GJZGRUSLSA-N
MW362.48 g/mol
LogP3.43
Rot. Bonds2

About 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one

8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one (PubChem CID 11545056) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one.

Molecular Properties

Compound Name8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one
PubChem CID11545056
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one
SMILESCCn1c(=O)c2c(C)[nH]nc2c2cc(C#CCN3[C@@H](C)CC[C@@H]3C)ccc21
InChIInChI=1S/C22H26N4O/c1-5-25-19-11-10-17(7-6-12-26-14(2)8-9-15(26)3)13-18(19)21-20(22(25)27)16(4)23-24-21/h10-11,13-15H,5,8-9,12H2,1-4H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyGLQXQYIDCGNKRQ-GJZGRUSLSA-N
XLogP3.43
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one?
The IUPAC name of 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one (CID 11545056) is 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one.
What is the SMILES notation for 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one?
The canonical SMILES for 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one is CCn1c(=O)c2c(C)[nH]nc2c2cc(C#CCN3[C@@H](C)CC[C@@H]3C)ccc21.
What is the InChIKey of 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one?
The InChIKey is GLQXQYIDCGNKRQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H26N4O/c1-5-25-19-11-10-17(7-6-12-26-14(2)8-9-15(26)3)13-18(19)21-20(22(25)27)16(4)23-24-21/h10-11,13-15H,5,8-9,12H2,1-4H3,(H,23,24)/t14-,15-/m0/s1.
What are the key properties of 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one?
8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one has a molecular weight of 362.48 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one is sourced from PubChem (CID 11545056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).