6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide

C28H30N4O4 — CID 175475499

IUPAC6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide
SMILESCCOc1cc2c(cc1C(=O)NCC(O)C1Cc3ccccc3CN1)CN(Cc1ccncc1)C2=O
InChIInChI=1S/C28H30N4O4/c1-2-36-26-13-22-21(17-32(28(22)35)16-18-7-9-29-10-8-18)11-23(26)27(34)31-15-25(33)24-12-19-5-3-4-6-20(19)14-30-24/h3-11,13,24-25,30,33H,2,12,14-17H2,1H3,(H,31,34)
InChIKeyRLNUTMOKXWNYEP-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.44
Rot. Bonds8

About 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide

6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide (PubChem CID 175475499) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide
PubChem CID175475499
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide
SMILESCCOc1cc2c(cc1C(=O)NCC(O)C1Cc3ccccc3CN1)CN(Cc1ccncc1)C2=O
InChIInChI=1S/C28H30N4O4/c1-2-36-26-13-22-21(17-32(28(22)35)16-18-7-9-29-10-8-18)11-23(26)27(34)31-15-25(33)24-12-19-5-3-4-6-20(19)14-30-24/h3-11,13,24-25,30,33H,2,12,14-17H2,1H3,(H,31,34)
InChIKeyRLNUTMOKXWNYEP-UHFFFAOYSA-N
XLogP2.44
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide?
The IUPAC name of 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide (CID 175475499) is 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide.
What is the SMILES notation for 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide?
The canonical SMILES for 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide is CCOc1cc2c(cc1C(=O)NCC(O)C1Cc3ccccc3CN1)CN(Cc1ccncc1)C2=O.
What is the InChIKey of 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide?
The InChIKey is RLNUTMOKXWNYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-2-36-26-13-22-21(17-32(28(22)35)16-18-7-9-29-10-8-18)11-23(26)27(34)31-15-25(33)24-12-19-5-3-4-6-20(19)14-30-24/h3-11,13,24-25,30,33H,2,12,14-17H2,1H3,(H,31,34).
What are the key properties of 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide?
6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-2-(pyridin-4-ylmethyl)-3H-isoindole-5-carboxamide is sourced from PubChem (CID 175475499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).