3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline

C29H22N4O2 — CID 118707954

IUPAC3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline
SMILESCOc1ccc(-c2ccnc(Oc3cccc(-c4cn(C)c5cc6ccccc6nc45)c3)n2)cc1
InChIInChI=1S/C29H22N4O2/c1-33-18-24(28-27(33)17-21-6-3-4-9-25(21)31-28)20-7-5-8-23(16-20)35-29-30-15-14-26(32-29)19-10-12-22(34-2)13-11-19/h3-18H,1-2H3
InChIKeyWTWYPOFCHTYGBP-UHFFFAOYSA-N
MW458.52 g/mol
LogP6.65
Rot. Bonds5

About 3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline

3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline (PubChem CID 118707954) has the molecular formula C29H22N4O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline.

Molecular Properties

Compound Name3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline
PubChem CID118707954
Molecular FormulaC29H22N4O2
Molecular Weight458.52 g/mol
Exact Mass458.17
IUPAC Name3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline
SMILESCOc1ccc(-c2ccnc(Oc3cccc(-c4cn(C)c5cc6ccccc6nc45)c3)n2)cc1
InChIInChI=1S/C29H22N4O2/c1-33-18-24(28-27(33)17-21-6-3-4-9-25(21)31-28)20-7-5-8-23(16-20)35-29-30-15-14-26(32-29)19-10-12-22(34-2)13-11-19/h3-18H,1-2H3
InChIKeyWTWYPOFCHTYGBP-UHFFFAOYSA-N
XLogP6.65
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline?
The IUPAC name of 3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline (CID 118707954) is 3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline.
What is the SMILES notation for 3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline?
The canonical SMILES for 3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline is COc1ccc(-c2ccnc(Oc3cccc(-c4cn(C)c5cc6ccccc6nc45)c3)n2)cc1.
What is the InChIKey of 3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline?
The InChIKey is WTWYPOFCHTYGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O2/c1-33-18-24(28-27(33)17-21-6-3-4-9-25(21)31-28)20-7-5-8-23(16-20)35-29-30-15-14-26(32-29)19-10-12-22(34-2)13-11-19/h3-18H,1-2H3.
What are the key properties of 3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline?
3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline has a molecular weight of 458.52 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-methoxyphenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline is sourced from PubChem (CID 118707954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).