[7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone

C23H23N7O — CID 46992667

IUPAC[7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc2c(C(=O)N3CCCC3)cc(-c3cnc(Cn4cncn4)nc3)nc2c1C
InChIInChI=1S/C23H23N7O/c1-15-5-6-18-19(23(31)29-7-3-4-8-29)9-20(28-22(18)16(15)2)17-10-25-21(26-11-17)12-30-14-24-13-27-30/h5-6,9-11,13-14H,3-4,7-8,12H2,1-2H3
InChIKeyRWOMULDOACBGJM-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.18
Rot. Bonds4

About [7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone

[7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 46992667) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is [7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID46992667
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name[7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc2c(C(=O)N3CCCC3)cc(-c3cnc(Cn4cncn4)nc3)nc2c1C
InChIInChI=1S/C23H23N7O/c1-15-5-6-18-19(23(31)29-7-3-4-8-29)9-20(28-22(18)16(15)2)17-10-25-21(26-11-17)12-30-14-24-13-27-30/h5-6,9-11,13-14H,3-4,7-8,12H2,1-2H3
InChIKeyRWOMULDOACBGJM-UHFFFAOYSA-N
XLogP3.18
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-(2-methoxyethyl)pyrimidin-5-yl]-7,8-dimethylquinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 46990469
[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 46985716
[2-(1-ethylpyrazol-4-yl)-7,8-dimethylquinolin-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 95046756
[2-(1-ethylpyrazol-4-yl)-7,8-dimethylquinolin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 95046755
[2-(4-ethylphenyl)-7,8-dimethylquinolin-4-yl]-morpholin-4-ylmethanone
CID 3490109
[2-(2-cyclopropylpyrimidin-5-yl)-7,8-dimethylquinolin-4-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 95047271
[7,8-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)quinolin-4-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 46992353
[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone
CID 95046294
azocan-1-yl-[7-fluoro-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]methanone
CID 46996613
[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]-[(3R)-3-propylpyrrolidin-1-yl]methanone
CID 95047470
[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinolin-4-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 95046708
piperidin-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 53001379

Frequently Asked Questions

What is the IUPAC name of [7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone (CID 46992667) is [7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc2c(C(=O)N3CCCC3)cc(-c3cnc(Cn4cncn4)nc3)nc2c1C.
What is the InChIKey of [7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is RWOMULDOACBGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-15-5-6-18-19(23(31)29-7-3-4-8-29)9-20(28-22(18)16(15)2)17-10-25-21(26-11-17)12-30-14-24-13-27-30/h5-6,9-11,13-14H,3-4,7-8,12H2,1-2H3.
What are the key properties of [7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone?
[7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 413.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7,8-dimethyl-2-[2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]quinolin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46992667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).