8-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one

C23H30N4O — CID 143150290

IUPAC8-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one
SMILESCCN1C(=O)C2C(=NNC2C)c2cc(C#CCN3[C@H](C)CCC[C@@H]3C)ccc21
InChIInChI=1S/C23H30N4O/c1-5-26-20-12-11-18(10-7-13-27-15(2)8-6-9-16(27)3)14-19(20)22-21(23(26)28)17(4)24-25-22/h11-12,14-17,21,24H,5-6,8-9,13H2,1-4H3/t15-,16+,17?,21?
InChIKeyDPQRWFKDVRBGCS-FAQHILDVSA-N
MW378.52 g/mol
LogP2.98
Rot. Bonds2

About 8-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one

8-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one (PubChem CID 143150290) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 8-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one.

Molecular Properties

Compound Name8-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one
PubChem CID143150290
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name8-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one
SMILESCCN1C(=O)C2C(=NNC2C)c2cc(C#CCN3[C@H](C)CCC[C@@H]3C)ccc21
InChIInChI=1S/C23H30N4O/c1-5-26-20-12-11-18(10-7-13-27-15(2)8-6-9-16(27)3)14-19(20)22-21(23(26)28)17(4)24-25-22/h11-12,14-17,21,24H,5-6,8-9,13H2,1-4H3/t15-,16+,17?,21?
InChIKeyDPQRWFKDVRBGCS-FAQHILDVSA-N
XLogP2.98
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.98
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,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one?
The IUPAC name of 8-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one (CID 143150290) is 8-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one.
What is the SMILES notation for 8-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one?
The canonical SMILES for 8-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one is CCN1C(=O)C2C(=NNC2C)c2cc(C#CCN3[C@H](C)CCC[C@@H]3C)ccc21.
What is the InChIKey of 8-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one?
The InChIKey is DPQRWFKDVRBGCS-FAQHILDVSA-N. The full InChI is InChI=1S/C23H30N4O/c1-5-26-20-12-11-18(10-7-13-27-15(2)8-6-9-16(27)3)14-19(20)22-21(23(26)28)17(4)24-25-22/h11-12,14-17,21,24H,5-6,8-9,13H2,1-4H3/t15-,16+,17?,21?.
What are the key properties of 8-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one?
8-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one has a molecular weight of 378.52 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]prop-1-ynyl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one is sourced from PubChem (CID 143150290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).