1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one

C32H37N3O3 — CID 142854903

IUPAC1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one
SMILESO=c1n(-c2ccc(OCCN3CCC4CCCCC4C3)cc2)ccn1C1C=CC(Oc2ccccc2)=CC1
InChIInChI=1S/C32H37N3O3/c36-32-34(20-21-35(32)28-12-16-31(17-13-28)38-30-8-2-1-3-9-30)27-10-14-29(15-11-27)37-23-22-33-19-18-25-6-4-5-7-26(25)24-33/h1-3,8-12,14-17,20-21,25-26,28H,4-7,13,18-19,22-24H2
InChIKeyKDTFBRVEYINRFG-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.99
Rot. Bonds8

About 1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one

1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one (PubChem CID 142854903) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one.

Molecular Properties

Compound Name1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one
PubChem CID142854903
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one
SMILESO=c1n(-c2ccc(OCCN3CCC4CCCCC4C3)cc2)ccn1C1C=CC(Oc2ccccc2)=CC1
InChIInChI=1S/C32H37N3O3/c36-32-34(20-21-35(32)28-12-16-31(17-13-28)38-30-8-2-1-3-9-30)27-10-14-29(15-11-27)37-23-22-33-19-18-25-6-4-5-7-26(25)24-33/h1-3,8-12,14-17,20-21,25-26,28H,4-7,13,18-19,22-24H2
InChIKeyKDTFBRVEYINRFG-UHFFFAOYSA-N
XLogP5.99
TPSA48.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one?
The IUPAC name of 1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one (CID 142854903) is 1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one.
What is the SMILES notation for 1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one?
The canonical SMILES for 1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one is O=c1n(-c2ccc(OCCN3CCC4CCCCC4C3)cc2)ccn1C1C=CC(Oc2ccccc2)=CC1.
What is the InChIKey of 1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one?
The InChIKey is KDTFBRVEYINRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c36-32-34(20-21-35(32)28-12-16-31(17-13-28)38-30-8-2-1-3-9-30)27-10-14-29(15-11-27)37-23-22-33-19-18-25-6-4-5-7-26(25)24-33/h1-3,8-12,14-17,20-21,25-26,28H,4-7,13,18-19,22-24H2.
What are the key properties of 1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one?
1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one has a molecular weight of 511.67 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-3-(4-phenoxycyclohexa-2,4-dien-1-yl)imidazol-2-one is sourced from PubChem (CID 142854903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).