6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline

C22H21N5O3 — CID 11955614

IUPAC6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline
SMILESCOc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC
InChIInChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1
InChIKeyUBIIFKJMNRPNMT-CQSZACIVSA-N
MW403.44 g/mol
LogP3.25
Rot. Bonds5

About 6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline

6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline (PubChem CID 11955614) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline.

Molecular Properties

Compound Name6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline
PubChem CID11955614
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline
SMILESCOc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC
InChIInChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1
InChIKeyUBIIFKJMNRPNMT-CQSZACIVSA-N
XLogP3.25
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline?
The IUPAC name of 6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline (CID 11955614) is 6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline.
What is the SMILES notation for 6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline?
The canonical SMILES for 6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline is COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline?
The InChIKey is UBIIFKJMNRPNMT-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1.
What are the key properties of 6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline?
6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline has a molecular weight of 403.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[(3R)-3-quinoxalin-2-yloxypyrrolidin-1-yl]quinazoline is sourced from PubChem (CID 11955614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).