1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile

C23H22N2O4 — CID 11223023

IUPAC1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(OC[C@H]3COC(C)(C)O3)nc(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C23H22N2O4/c1-23(2)28-14-17(29-23)13-27-22-18-10-9-16(26-3)11-19(18)21(20(12-24)25-22)15-7-5-4-6-8-15/h4-11,17H,13-14H2,1-3H3/t17-/m0/s1
InChIKeyXPYXNQWDRHRJDQ-KRWDZBQOSA-N
MW390.44 g/mol
LogP4.31
Rot. Bonds5

About 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile

1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile (PubChem CID 11223023) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile
PubChem CID11223023
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(OC[C@H]3COC(C)(C)O3)nc(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C23H22N2O4/c1-23(2)28-14-17(29-23)13-27-22-18-10-9-16(26-3)11-19(18)21(20(12-24)25-22)15-7-5-4-6-8-15/h4-11,17H,13-14H2,1-3H3/t17-/m0/s1
InChIKeyXPYXNQWDRHRJDQ-KRWDZBQOSA-N
XLogP4.31
TPSA73.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile?
The IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile (CID 11223023) is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile.
What is the SMILES notation for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile?
The canonical SMILES for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile is COc1ccc2c(OC[C@H]3COC(C)(C)O3)nc(C#N)c(-c3ccccc3)c2c1.
What is the InChIKey of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile?
The InChIKey is XPYXNQWDRHRJDQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-23(2)28-14-17(29-23)13-27-22-18-10-9-16(26-3)11-19(18)21(20(12-24)25-22)15-7-5-4-6-8-15/h4-11,17H,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile?
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile has a molecular weight of 390.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile is sourced from PubChem (CID 11223023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).