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

C30H35N5O4 — CID 42605998

IUPACmethyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate
SMILESCOC(=O)CC(c1cnc2ccccc2c1)C1CCN(C(=O)Cc2cccc(NC3=NCC(O)CN3)c2)CC1
InChIInChI=1S/C30H35N5O4/c1-39-29(38)16-26(23-15-22-6-2-3-8-27(22)31-17-23)21-9-11-35(12-10-21)28(37)14-20-5-4-7-24(13-20)34-30-32-18-25(36)19-33-30/h2-8,13,15,17,21,25-26,36H,9-12,14,16,18-19H2,1H3,(H2,32,33,34)
InChIKeyBPXDBMUCIFXQAK-UHFFFAOYSA-N
MW529.64 g/mol
LogP3.09
Rot. Bonds7

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

methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate (PubChem CID 42605998) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate
PubChem CID42605998
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Namemethyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate
SMILESCOC(=O)CC(c1cnc2ccccc2c1)C1CCN(C(=O)Cc2cccc(NC3=NCC(O)CN3)c2)CC1
InChIInChI=1S/C30H35N5O4/c1-39-29(38)16-26(23-15-22-6-2-3-8-27(22)31-17-23)21-9-11-35(12-10-21)28(37)14-20-5-4-7-24(13-20)34-30-32-18-25(36)19-33-30/h2-8,13,15,17,21,25-26,36H,9-12,14,16,18-19H2,1H3,(H2,32,33,34)
InChIKeyBPXDBMUCIFXQAK-UHFFFAOYSA-N
XLogP3.09
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate?
The IUPAC name of methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate (CID 42605998) is methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate.
What is the SMILES notation for methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate?
The canonical SMILES for methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate is COC(=O)CC(c1cnc2ccccc2c1)C1CCN(C(=O)Cc2cccc(NC3=NCC(O)CN3)c2)CC1.
What is the InChIKey of methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate?
The InChIKey is BPXDBMUCIFXQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-39-29(38)16-26(23-15-22-6-2-3-8-27(22)31-17-23)21-9-11-35(12-10-21)28(37)14-20-5-4-7-24(13-20)34-30-32-18-25(36)19-33-30/h2-8,13,15,17,21,25-26,36H,9-12,14,16,18-19H2,1H3,(H2,32,33,34).
What are the key properties of methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate?
methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate has a molecular weight of 529.64 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl]acetyl]piperidin-4-yl]-3-quinolin-3-ylpropanoate is sourced from PubChem (CID 42605998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).