1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline

C16H16ClN5O — CID 139463194

IUPAC1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline
SMILESCOc1ccc2c(c1)CCCN2c1nc(Cl)nc2cnn(C)c12
InChIInChI=1S/C16H16ClN5O/c1-21-14-12(9-18-21)19-16(17)20-15(14)22-7-3-4-10-8-11(23-2)5-6-13(10)22/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyRRBVIILOBSUCSL-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.11
Rot. Bonds2

About 1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline

1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline (PubChem CID 139463194) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline
PubChem CID139463194
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline
SMILESCOc1ccc2c(c1)CCCN2c1nc(Cl)nc2cnn(C)c12
InChIInChI=1S/C16H16ClN5O/c1-21-14-12(9-18-21)19-16(17)20-15(14)22-7-3-4-10-8-11(23-2)5-6-13(10)22/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyRRBVIILOBSUCSL-UHFFFAOYSA-N
XLogP3.11
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline (CID 139463194) is 1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline is COc1ccc2c(c1)CCCN2c1nc(Cl)nc2cnn(C)c12.
What is the InChIKey of 1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline?
The InChIKey is RRBVIILOBSUCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-21-14-12(9-18-21)19-16(17)20-15(14)22-7-3-4-10-8-11(23-2)5-6-13(10)22/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline?
1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline has a molecular weight of 329.79 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-6-methoxy-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 139463194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).