4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one

C38H43N5O3 — CID 118455050

IUPAC4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one
SMILESCC1CC(=O)N(Cc2cc3cnc(C4=CCN(C5CCOCC5)CC4)cc3cc2Oc2ccc(-c3ccc(C(C)C)nn3)cc2)C1
InChIInChI=1S/C38H43N5O3/c1-25(2)34-8-9-35(41-40-34)27-4-6-33(7-5-27)46-37-21-29-20-36(28-10-14-42(15-11-28)32-12-16-45-17-13-32)39-22-30(29)19-31(37)24-43-23-26(3)18-38(43)44/h4-10,19-22,25-26,32H,11-18,23-24H2,1-3H3
InChIKeyWQNCMUZBSPYUHK-UHFFFAOYSA-N
MW617.79 g/mol
LogP7.24
Rot. Bonds8

About 4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one

4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one (PubChem CID 118455050) has the molecular formula C38H43N5O3 and a molecular weight of 617.79 g/mol. Its IUPAC name is 4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one
PubChem CID118455050
Molecular FormulaC38H43N5O3
Molecular Weight617.79 g/mol
Exact Mass617.34
IUPAC Name4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one
SMILESCC1CC(=O)N(Cc2cc3cnc(C4=CCN(C5CCOCC5)CC4)cc3cc2Oc2ccc(-c3ccc(C(C)C)nn3)cc2)C1
InChIInChI=1S/C38H43N5O3/c1-25(2)34-8-9-35(41-40-34)27-4-6-33(7-5-27)46-37-21-29-20-36(28-10-14-42(15-11-28)32-12-16-45-17-13-32)39-22-30(29)19-31(37)24-43-23-26(3)18-38(43)44/h4-10,19-22,25-26,32H,11-18,23-24H2,1-3H3
InChIKeyWQNCMUZBSPYUHK-UHFFFAOYSA-N
XLogP7.24
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one (CID 118455050) is 4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one is CC1CC(=O)N(Cc2cc3cnc(C4=CCN(C5CCOCC5)CC4)cc3cc2Oc2ccc(-c3ccc(C(C)C)nn3)cc2)C1.
What is the InChIKey of 4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one?
The InChIKey is WQNCMUZBSPYUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O3/c1-25(2)34-8-9-35(41-40-34)27-4-6-33(7-5-27)46-37-21-29-20-36(28-10-14-42(15-11-28)32-12-16-45-17-13-32)39-22-30(29)19-31(37)24-43-23-26(3)18-38(43)44/h4-10,19-22,25-26,32H,11-18,23-24H2,1-3H3.
What are the key properties of 4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one?
4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one has a molecular weight of 617.79 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[3-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]isoquinolin-7-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 118455050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).