(3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol

C22H29N5O — CID 95874017

IUPAC(3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol
SMILESCc1ccc2nc(N3CCC[C@H](O)C3)c(CN(C)CCc3cn[nH]c3)cc2c1
InChIInChI=1S/C22H29N5O/c1-16-5-6-21-18(10-16)11-19(14-26(2)9-7-17-12-23-24-13-17)22(25-21)27-8-3-4-20(28)15-27/h5-6,10-13,20,28H,3-4,7-9,14-15H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyZVFXNYLISFFJJZ-FQEVSTJZSA-N
MW379.51 g/mol
LogP2.90
Rot. Bonds6

About (3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol

(3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol (PubChem CID 95874017) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is (3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol
PubChem CID95874017
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name(3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol
SMILESCc1ccc2nc(N3CCC[C@H](O)C3)c(CN(C)CCc3cn[nH]c3)cc2c1
InChIInChI=1S/C22H29N5O/c1-16-5-6-21-18(10-16)11-19(14-26(2)9-7-17-12-23-24-13-17)22(25-21)27-8-3-4-20(28)15-27/h5-6,10-13,20,28H,3-4,7-9,14-15H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyZVFXNYLISFFJJZ-FQEVSTJZSA-N
XLogP2.90
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol (CID 95874017) is (3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol is Cc1ccc2nc(N3CCC[C@H](O)C3)c(CN(C)CCc3cn[nH]c3)cc2c1.
What is the InChIKey of (3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol?
The InChIKey is ZVFXNYLISFFJJZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N5O/c1-16-5-6-21-18(10-16)11-19(14-26(2)9-7-17-12-23-24-13-17)22(25-21)27-8-3-4-20(28)15-27/h5-6,10-13,20,28H,3-4,7-9,14-15H2,1-2H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol?
(3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol has a molecular weight of 379.51 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol is sourced from PubChem (CID 95874017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).