3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one

C25H25N7O3S — CID 118101805

IUPAC3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n([C@H]3CCN(S(C)(=O)=O)C3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C25H25N7O3S/c1-29-14-18(12-28-29)21-6-5-17(11-26-21)16-4-7-22-20(10-16)24-23(13-27-22)30(2)25(33)32(24)19-8-9-31(15-19)36(3,34)35/h4-7,10-14,19H,8-9,15H2,1-3H3/t19-/m0/s1
InChIKeyDXDMJBHDBWZXBF-IBGZPJMESA-N
MW503.59 g/mol
LogP2.56
Rot. Bonds4

About 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one

3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one (PubChem CID 118101805) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one
PubChem CID118101805
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n([C@H]3CCN(S(C)(=O)=O)C3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C25H25N7O3S/c1-29-14-18(12-28-29)21-6-5-17(11-26-21)16-4-7-22-20(10-16)24-23(13-27-22)30(2)25(33)32(24)19-8-9-31(15-19)36(3,34)35/h4-7,10-14,19H,8-9,15H2,1-3H3/t19-/m0/s1
InChIKeyDXDMJBHDBWZXBF-IBGZPJMESA-N
XLogP2.56
TPSA107.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one (CID 118101805) is 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one is Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n([C@H]3CCN(S(C)(=O)=O)C3)c(=O)n5C)cn2)cn1.
What is the InChIKey of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is DXDMJBHDBWZXBF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-29-14-18(12-28-29)21-6-5-17(11-26-21)16-4-7-22-20(10-16)24-23(13-27-22)30(2)25(33)32(24)19-8-9-31(15-19)36(3,34)35/h4-7,10-14,19H,8-9,15H2,1-3H3/t19-/m0/s1.
What are the key properties of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one?
3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 503.59 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118101805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).