1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea

C32H34N4O5 — CID 22643342

IUPAC1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea
SMILESCOc1ccc(CC2c3cc4c(cc3CCN2CCNC(=O)Nc2ccnc3ccccc23)OCCO4)cc1OC
InChIInChI=1S/C32H34N4O5/c1-38-28-8-7-21(18-29(28)39-2)17-27-24-20-31-30(40-15-16-41-31)19-22(24)10-13-36(27)14-12-34-32(37)35-26-9-11-33-25-6-4-3-5-23(25)26/h3-9,11,18-20,27H,10,12-17H2,1-2H3,(H2,33,34,35,37)
InChIKeyGDRFTSSCPQFDMJ-UHFFFAOYSA-N
MW554.65 g/mol
LogP4.99
Rot. Bonds8

About 1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea

1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea (PubChem CID 22643342) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea.

Molecular Properties

Compound Name1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea
PubChem CID22643342
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Name1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea
SMILESCOc1ccc(CC2c3cc4c(cc3CCN2CCNC(=O)Nc2ccnc3ccccc23)OCCO4)cc1OC
InChIInChI=1S/C32H34N4O5/c1-38-28-8-7-21(18-29(28)39-2)17-27-24-20-31-30(40-15-16-41-31)19-22(24)10-13-36(27)14-12-34-32(37)35-26-9-11-33-25-6-4-3-5-23(25)26/h3-9,11,18-20,27H,10,12-17H2,1-2H3,(H2,33,34,35,37)
InChIKeyGDRFTSSCPQFDMJ-UHFFFAOYSA-N
XLogP4.99
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea?
The IUPAC name of 1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea (CID 22643342) is 1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea.
What is the SMILES notation for 1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea?
The canonical SMILES for 1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea is COc1ccc(CC2c3cc4c(cc3CCN2CCNC(=O)Nc2ccnc3ccccc23)OCCO4)cc1OC.
What is the InChIKey of 1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea?
The InChIKey is GDRFTSSCPQFDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-38-28-8-7-21(18-29(28)39-2)17-27-24-20-31-30(40-15-16-41-31)19-22(24)10-13-36(27)14-12-34-32(37)35-26-9-11-33-25-6-4-3-5-23(25)26/h3-9,11,18-20,27H,10,12-17H2,1-2H3,(H2,33,34,35,37).
What are the key properties of 1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea?
1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea has a molecular weight of 554.65 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea is sourced from PubChem (CID 22643342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).