3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid

C29H33N5O4 — CID 10255948

IUPAC3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid
SMILESO=C(O)CC(c1cnc2ccccc2c1)C1CCN(C(=O)Cc2cccc(NC3=NCC(O)CN3)c2)CC1
InChIInChI=1S/C29H33N5O4/c35-24-17-31-29(32-18-24)33-23-6-3-4-19(12-23)13-27(36)34-10-8-20(9-11-34)25(15-28(37)38)22-14-21-5-1-2-7-26(21)30-16-22/h1-7,12,14,16,20,24-25,35H,8-11,13,15,17-18H2,(H,37,38)(H2,31,32,33)
InChIKeyHCRUMFUBULGWTQ-UHFFFAOYSA-N
MW515.61 g/mol
LogP3.01
Rot. Bonds7

About 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid

3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid (PubChem CID 10255948) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid
PubChem CID10255948
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid
SMILESO=C(O)CC(c1cnc2ccccc2c1)C1CCN(C(=O)Cc2cccc(NC3=NCC(O)CN3)c2)CC1
InChIInChI=1S/C29H33N5O4/c35-24-17-31-29(32-18-24)33-23-6-3-4-19(12-23)13-27(36)34-10-8-20(9-11-34)25(15-28(37)38)22-14-21-5-1-2-7-26(21)30-16-22/h1-7,12,14,16,20,24-25,35H,8-11,13,15,17-18H2,(H,37,38)(H2,31,32,33)
InChIKeyHCRUMFUBULGWTQ-UHFFFAOYSA-N
XLogP3.01
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid?
The IUPAC name of 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid (CID 10255948) is 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid.
What is the SMILES notation for 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid?
The canonical SMILES for 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid is O=C(O)CC(c1cnc2ccccc2c1)C1CCN(C(=O)Cc2cccc(NC3=NCC(O)CN3)c2)CC1.
What is the InChIKey of 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid?
The InChIKey is HCRUMFUBULGWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c35-24-17-31-29(32-18-24)33-23-6-3-4-19(12-23)13-27(36)34-10-8-20(9-11-34)25(15-28(37)38)22-14-21-5-1-2-7-26(21)30-16-22/h1-7,12,14,16,20,24-25,35H,8-11,13,15,17-18H2,(H,37,38)(H2,31,32,33).
What are the key properties of 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid?
3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid has a molecular weight of 515.61 g/mol, XLogP of 3.01, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoic acid is sourced from PubChem (CID 10255948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).