ethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate

C27H33N5O4 — CID 172533442

IUPACethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2CCN(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCNC3)CC2)on1
InChIInChI=1S/C27H33N5O4/c1-3-35-26(33)22-16-23(36-30-22)19-10-14-31(15-11-19)27(34)32(21-8-5-12-28-17-21)25-24-18(2)6-4-7-20(24)9-13-29-25/h4,6-7,9,13,16,19,21,28H,3,5,8,10-12,14-15,17H2,1-2H3/t21-/m1/s1
InChIKeyYNHKLDHKIXMALX-OAQYLSRUSA-N
MW491.59 g/mol
LogP4.27
Rot. Bonds5

About ethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate

ethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate (PubChem CID 172533442) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate
PubChem CID172533442
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Nameethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2CCN(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCNC3)CC2)on1
InChIInChI=1S/C27H33N5O4/c1-3-35-26(33)22-16-23(36-30-22)19-10-14-31(15-11-19)27(34)32(21-8-5-12-28-17-21)25-24-18(2)6-4-7-20(24)9-13-29-25/h4,6-7,9,13,16,19,21,28H,3,5,8,10-12,14-15,17H2,1-2H3/t21-/m1/s1
InChIKeyYNHKLDHKIXMALX-OAQYLSRUSA-N
XLogP4.27
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate (CID 172533442) is ethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(C2CCN(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCNC3)CC2)on1.
What is the InChIKey of ethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate?
The InChIKey is YNHKLDHKIXMALX-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-3-35-26(33)22-16-23(36-30-22)19-10-14-31(15-11-19)27(34)32(21-8-5-12-28-17-21)25-24-18(2)6-4-7-20(24)9-13-29-25/h4,6-7,9,13,16,19,21,28H,3,5,8,10-12,14-15,17H2,1-2H3/t21-/m1/s1.
What are the key properties of ethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate?
ethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]piperidin-4-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 172533442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).