1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C18H17ClN4O3 — CID 89052837

IUPAC1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc2c(cc1OC)C(c1cc3ncc(Cl)cn3n1)N(C=O)CC2
InChIInChI=1S/C18H17ClN4O3/c1-25-15-5-11-3-4-22(10-24)18(13(11)6-16(15)26-2)14-7-17-20-8-12(19)9-23(17)21-14/h5-10,18H,3-4H2,1-2H3
InChIKeyBPQPNCSSMNUFTC-UHFFFAOYSA-N
MW372.81 g/mol
LogP2.50
Rot. Bonds4

About 1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 89052837) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is 1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID89052837
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Name1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc2c(cc1OC)C(c1cc3ncc(Cl)cn3n1)N(C=O)CC2
InChIInChI=1S/C18H17ClN4O3/c1-25-15-5-11-3-4-22(10-24)18(13(11)6-16(15)26-2)14-7-17-20-8-12(19)9-23(17)21-14/h5-10,18H,3-4H2,1-2H3
InChIKeyBPQPNCSSMNUFTC-UHFFFAOYSA-N
XLogP2.50
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11022872
(1S)-1-(deuteriomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 102185790
(1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde
CID 102185791
7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395845
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 58416367
1-[(1R)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 40514092
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566
1-(6,7-dimethoxy-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46967402
7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399434
(1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 134841767
(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399457
7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399363

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 89052837) is 1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is COc1cc2c(cc1OC)C(c1cc3ncc(Cl)cn3n1)N(C=O)CC2.
What is the InChIKey of 1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is BPQPNCSSMNUFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-25-15-5-11-3-4-22(10-24)18(13(11)6-16(15)26-2)14-7-17-20-8-12(19)9-23(17)21-14/h5-10,18H,3-4H2,1-2H3.
What are the key properties of 1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 372.81 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 89052837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).