4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide

C23H24N6O2 — CID 130470728

IUPAC4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
SMILESCc1cn(C)nc1[C@@H](C)Nc1c(C(N)=O)cnc2ccc(-c3ccc(CO)nc3)cc12
InChIInChI=1S/C23H24N6O2/c1-13-11-29(3)28-21(13)14(2)27-22-18-8-15(16-4-6-17(12-30)25-9-16)5-7-20(18)26-10-19(22)23(24)31/h4-11,14,30H,12H2,1-3H3,(H2,24,31)(H,26,27)/t14-/m1/s1
InChIKeyRNBUIIHDBIKSRP-CQSZACIVSA-N
MW416.49 g/mol
LogP3.10
Rot. Bonds6

About 4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide

4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide (PubChem CID 130470728) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
PubChem CID130470728
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
SMILESCc1cn(C)nc1[C@@H](C)Nc1c(C(N)=O)cnc2ccc(-c3ccc(CO)nc3)cc12
InChIInChI=1S/C23H24N6O2/c1-13-11-29(3)28-21(13)14(2)27-22-18-8-15(16-4-6-17(12-30)25-9-16)5-7-20(18)26-10-19(22)23(24)31/h4-11,14,30H,12H2,1-3H3,(H2,24,31)(H,26,27)/t14-/m1/s1
InChIKeyRNBUIIHDBIKSRP-CQSZACIVSA-N
XLogP3.10
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
The IUPAC name of 4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide (CID 130470728) is 4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
The canonical SMILES for 4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide is Cc1cn(C)nc1[C@@H](C)Nc1c(C(N)=O)cnc2ccc(-c3ccc(CO)nc3)cc12.
What is the InChIKey of 4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
The InChIKey is RNBUIIHDBIKSRP-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-13-11-29(3)28-21(13)14(2)27-22-18-8-15(16-4-6-17(12-30)25-9-16)5-7-20(18)26-10-19(22)23(24)31/h4-11,14,30H,12H2,1-3H3,(H2,24,31)(H,26,27)/t14-/m1/s1.
What are the key properties of 4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide?
4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide is sourced from PubChem (CID 130470728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).