methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate

C28H37N5O5 — CID 42605884

IUPACmethyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate
SMILESCOC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1ccc(OC)nc1
InChIInChI=1S/C28H37N5O5/c1-37-25-9-8-22(16-29-25)20(15-26(35)38-2)7-6-19-10-12-33(13-11-19)27(36)21-4-3-5-23(14-21)32-28-30-17-24(34)18-31-28/h3-5,8-9,14,16,19-20,24,34H,6-7,10-13,15,17-18H2,1-2H3,(H2,30,31,32)
InChIKeyYDVOIUKERISMEN-UHFFFAOYSA-N
MW523.63 g/mol
LogP2.80
Rot. Bonds9

About methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate

methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate (PubChem CID 42605884) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate
PubChem CID42605884
Molecular FormulaC28H37N5O5
Molecular Weight523.63 g/mol
Exact Mass523.28
IUPAC Namemethyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate
SMILESCOC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1ccc(OC)nc1
InChIInChI=1S/C28H37N5O5/c1-37-25-9-8-22(16-29-25)20(15-26(35)38-2)7-6-19-10-12-33(13-11-19)27(36)21-4-3-5-23(14-21)32-28-30-17-24(34)18-31-28/h3-5,8-9,14,16,19-20,24,34H,6-7,10-13,15,17-18H2,1-2H3,(H2,30,31,32)
InChIKeyYDVOIUKERISMEN-UHFFFAOYSA-N
XLogP2.80
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate?
The IUPAC name of methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate (CID 42605884) is methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate.
What is the SMILES notation for methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate?
The canonical SMILES for methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate is COC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1ccc(OC)nc1.
What is the InChIKey of methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate?
The InChIKey is YDVOIUKERISMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-37-25-9-8-22(16-29-25)20(15-26(35)38-2)7-6-19-10-12-33(13-11-19)27(36)21-4-3-5-23(14-21)32-28-30-17-24(34)18-31-28/h3-5,8-9,14,16,19-20,24,34H,6-7,10-13,15,17-18H2,1-2H3,(H2,30,31,32).
What are the key properties of methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate?
methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate has a molecular weight of 523.63 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoate is sourced from PubChem (CID 42605884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).