4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde

C21H22N6O3 — CID 90395621

IUPAC4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(N3CCN(C=O)CC3)c12
InChIInChI=1S/C21H22N6O3/c1-12-18(13(2)30-25-12)15-8-16-14(9-17(15)29-3)19-20(24-16)22-10-23-21(19)27-6-4-26(11-28)5-7-27/h8-11H,4-7H2,1-3H3,(H,22,23,24)
InChIKeyRQPIUARIYGOJCK-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.67
Rot. Bonds4

About 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde

4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde (PubChem CID 90395621) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde
PubChem CID90395621
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(N3CCN(C=O)CC3)c12
InChIInChI=1S/C21H22N6O3/c1-12-18(13(2)30-25-12)15-8-16-14(9-17(15)29-3)19-20(24-16)22-10-23-21(19)27-6-4-26(11-28)5-7-27/h8-11H,4-7H2,1-3H3,(H,22,23,24)
InChIKeyRQPIUARIYGOJCK-UHFFFAOYSA-N
XLogP2.67
TPSA100.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde (CID 90395621) is 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(N3CCN(C=O)CC3)c12.
What is the InChIKey of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde?
The InChIKey is RQPIUARIYGOJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-12-18(13(2)30-25-12)15-8-16-14(9-17(15)29-3)19-20(24-16)22-10-23-21(19)27-6-4-26(11-28)5-7-27/h8-11H,4-7H2,1-3H3,(H,22,23,24).
What are the key properties of 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde?
4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde has a molecular weight of 406.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 90395621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).