N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide

C21H25N5O — CID 95045887

IUPACN,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide
SMILESCc1cccc2c(C(=O)N(C)[C@H]3CCN(C)C3)cc(-c3cnn(C)c3)nc12
InChIInChI=1S/C21H25N5O/c1-14-6-5-7-17-18(21(27)26(4)16-8-9-24(2)13-16)10-19(23-20(14)17)15-11-22-25(3)12-15/h5-7,10-12,16H,8-9,13H2,1-4H3/t16-/m0/s1
InChIKeySUCAIJLBKSIAOD-INIZCTEOSA-N
MW363.47 g/mol
LogP2.72
Rot. Bonds3

About N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide

N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide (PubChem CID 95045887) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide
PubChem CID95045887
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC NameN,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide
SMILESCc1cccc2c(C(=O)N(C)[C@H]3CCN(C)C3)cc(-c3cnn(C)c3)nc12
InChIInChI=1S/C21H25N5O/c1-14-6-5-7-17-18(21(27)26(4)16-8-9-24(2)13-16)10-19(23-20(14)17)15-11-22-25(3)12-15/h5-7,10-12,16H,8-9,13H2,1-4H3/t16-/m0/s1
InChIKeySUCAIJLBKSIAOD-INIZCTEOSA-N
XLogP2.72
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide?
The IUPAC name of N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide (CID 95045887) is N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide.
What is the SMILES notation for N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide?
The canonical SMILES for N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide is Cc1cccc2c(C(=O)N(C)[C@H]3CCN(C)C3)cc(-c3cnn(C)c3)nc12.
What is the InChIKey of N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide?
The InChIKey is SUCAIJLBKSIAOD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5O/c1-14-6-5-7-17-18(21(27)26(4)16-8-9-24(2)13-16)10-19(23-20(14)17)15-11-22-25(3)12-15/h5-7,10-12,16H,8-9,13H2,1-4H3/t16-/m0/s1.
What are the key properties of N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide?
N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide has a molecular weight of 363.47 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoline-4-carboxamide is sourced from PubChem (CID 95045887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).