[3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol

C27H29ClN4O2 — CID 52936830

IUPAC[3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol
SMILESCn1cc(-c2cc3c(OCC[C@H]4CCCCN4)c(-c4cccc(CO)c4)cnc3cc2Cl)cn1
InChIInChI=1S/C27H29ClN4O2/c1-32-16-20(14-31-32)22-12-23-26(13-25(22)28)30-15-24(19-6-4-5-18(11-19)17-33)27(23)34-10-8-21-7-2-3-9-29-21/h4-6,11-16,21,29,33H,2-3,7-10,17H2,1H3/t21-/m1/s1
InChIKeyVQEDLQGAGVLAFF-OAQYLSRUSA-N
MW477.01 g/mol
LogP5.36
Rot. Bonds7

About [3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol

[3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol (PubChem CID 52936830) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is [3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol
PubChem CID52936830
Molecular FormulaC27H29ClN4O2
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC Name[3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol
SMILESCn1cc(-c2cc3c(OCC[C@H]4CCCCN4)c(-c4cccc(CO)c4)cnc3cc2Cl)cn1
InChIInChI=1S/C27H29ClN4O2/c1-32-16-20(14-31-32)22-12-23-26(13-25(22)28)30-15-24(19-6-4-5-18(11-19)17-33)27(23)34-10-8-21-7-2-3-9-29-21/h4-6,11-16,21,29,33H,2-3,7-10,17H2,1H3/t21-/m1/s1
InChIKeyVQEDLQGAGVLAFF-OAQYLSRUSA-N
XLogP5.36
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol?
The IUPAC name of [3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol (CID 52936830) is [3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol.
What is the SMILES notation for [3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol?
The canonical SMILES for [3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol is Cn1cc(-c2cc3c(OCC[C@H]4CCCCN4)c(-c4cccc(CO)c4)cnc3cc2Cl)cn1.
What is the InChIKey of [3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol?
The InChIKey is VQEDLQGAGVLAFF-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-32-16-20(14-31-32)22-12-23-26(13-25(22)28)30-15-24(19-6-4-5-18(11-19)17-33)27(23)34-10-8-21-7-2-3-9-29-21/h4-6,11-16,21,29,33H,2-3,7-10,17H2,1H3/t21-/m1/s1.
What are the key properties of [3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol?
[3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol has a molecular weight of 477.01 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-chloro-6-(1-methylpyrazol-4-yl)-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-3-yl]phenyl]methanol is sourced from PubChem (CID 52936830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).