2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine

C38H49N7O4 — CID 160624631

IUPAC2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine
SMILESNc1cnn(C2CCOCC2)c1.O=C1c2cc(Cc3cnn(C4CCOCC4)c3)ccc2CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C30H36N4O3.C8H13N3O/c35-28(20-32-11-7-24-3-1-2-4-26(24)19-32)21-33-12-8-25-6-5-22(16-29(25)30(33)36)15-23-17-31-34(18-23)27-9-13-37-14-10-27;9-7-5-10-11(6-7)8-1-3-12-4-2-8/h1-6,16-18,27-28,35H,7-15,19-21H2;5-6,8H,1-4,9H2
InChIKeyRHDFAICRGRMNBG-UHFFFAOYSA-N
MW667.86 g/mol
LogP4.06
Rot. Bonds8

About 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine (PubChem CID 160624631) has the molecular formula C38H49N7O4 and a molecular weight of 667.86 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine
PubChem CID160624631
Molecular FormulaC38H49N7O4
Molecular Weight667.86 g/mol
Exact Mass667.38
IUPAC Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine
SMILESNc1cnn(C2CCOCC2)c1.O=C1c2cc(Cc3cnn(C4CCOCC4)c3)ccc2CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C30H36N4O3.C8H13N3O/c35-28(20-32-11-7-24-3-1-2-4-26(24)19-32)21-33-12-8-25-6-5-22(16-29(25)30(33)36)15-23-17-31-34(18-23)27-9-13-37-14-10-27;9-7-5-10-11(6-7)8-1-3-12-4-2-8/h1-6,16-18,27-28,35H,7-15,19-21H2;5-6,8H,1-4,9H2
InChIKeyRHDFAICRGRMNBG-UHFFFAOYSA-N
XLogP4.06
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.86
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine (CID 160624631) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine is Nc1cnn(C2CCOCC2)c1.O=C1c2cc(Cc3cnn(C4CCOCC4)c3)ccc2CCN1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine?
The InChIKey is RHDFAICRGRMNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3.C8H13N3O/c35-28(20-32-11-7-24-3-1-2-4-26(24)19-32)21-33-12-8-25-6-5-22(16-29(25)30(33)36)15-23-17-31-34(18-23)27-9-13-37-14-10-27;9-7-5-10-11(6-7)8-1-3-12-4-2-8/h1-6,16-18,27-28,35H,7-15,19-21H2;5-6,8H,1-4,9H2.
What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine?
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine has a molecular weight of 667.86 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;1-(oxan-4-yl)pyrazol-4-amine is sourced from PubChem (CID 160624631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).