8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one

C24H29F2N5O4 — CID 86767202

IUPAC8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one
SMILESCOCC(F)(F)CN1CCN(C(=O)C2C=C3C(=NC(=O)c4cnn([C@H]5CCOC5)c43)C=C2C)CC1
InChIInChI=1S/C24H29F2N5O4/c1-15-9-20-18(21-19(22(32)28-20)11-27-31(21)16-3-8-35-12-16)10-17(15)23(33)30-6-4-29(5-7-30)13-24(25,26)14-34-2/h9-11,16-17H,3-8,12-14H2,1-2H3/t16-,17?/m0/s1
InChIKeyXAIFJRHQVONQMJ-BHWOMJMDSA-N
MW489.52 g/mol
LogP1.82
Rot. Bonds6

About 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one

8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 86767202) has the molecular formula C24H29F2N5O4 and a molecular weight of 489.52 g/mol. Its IUPAC name is 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID86767202
Molecular FormulaC24H29F2N5O4
Molecular Weight489.52 g/mol
Exact Mass489.22
IUPAC Name8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one
SMILESCOCC(F)(F)CN1CCN(C(=O)C2C=C3C(=NC(=O)c4cnn([C@H]5CCOC5)c43)C=C2C)CC1
InChIInChI=1S/C24H29F2N5O4/c1-15-9-20-18(21-19(22(32)28-20)11-27-31(21)16-3-8-35-12-16)10-17(15)23(33)30-6-4-29(5-7-30)13-24(25,26)14-34-2/h9-11,16-17H,3-8,12-14H2,1-2H3/t16-,17?/m0/s1
InChIKeyXAIFJRHQVONQMJ-BHWOMJMDSA-N
XLogP1.82
TPSA89.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one (CID 86767202) is 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one is COCC(F)(F)CN1CCN(C(=O)C2C=C3C(=NC(=O)c4cnn([C@H]5CCOC5)c43)C=C2C)CC1.
What is the InChIKey of 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is XAIFJRHQVONQMJ-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H29F2N5O4/c1-15-9-20-18(21-19(22(32)28-20)11-27-31(21)16-3-8-35-12-16)10-17(15)23(33)30-6-4-29(5-7-30)13-24(25,26)14-34-2/h9-11,16-17H,3-8,12-14H2,1-2H3/t16-,17?/m0/s1.
What are the key properties of 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one?
8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 489.52 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-8H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 86767202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).