4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile

C23H24N4O4 — CID 126622099

IUPAC4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile
SMILESCc1nc(-c2cnc(OC[C@@H]3CCC(=O)N3)c3cc(OC(C)C)c(C#N)cc23)oc1C
InChIInChI=1S/C23H24N4O4/c1-12(2)30-20-8-18-17(7-15(20)9-24)19(23-26-13(3)14(4)31-23)10-25-22(18)29-11-16-5-6-21(28)27-16/h7-8,10,12,16H,5-6,11H2,1-4H3,(H,27,28)/t16-/m0/s1
InChIKeyOTYFSCUCXXDAFK-INIZCTEOSA-N
MW420.47 g/mol
LogP3.82
Rot. Bonds6

About 4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile

4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile (PubChem CID 126622099) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile
PubChem CID126622099
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile
SMILESCc1nc(-c2cnc(OC[C@@H]3CCC(=O)N3)c3cc(OC(C)C)c(C#N)cc23)oc1C
InChIInChI=1S/C23H24N4O4/c1-12(2)30-20-8-18-17(7-15(20)9-24)19(23-26-13(3)14(4)31-23)10-25-22(18)29-11-16-5-6-21(28)27-16/h7-8,10,12,16H,5-6,11H2,1-4H3,(H,27,28)/t16-/m0/s1
InChIKeyOTYFSCUCXXDAFK-INIZCTEOSA-N
XLogP3.82
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-bromo-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 126622165
4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile
CID 146599023
4-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-propan-2-yloxyquinoline-7-carboxamide
CID 138726883
5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile
CID 114281510
4-[3-(dimethylamino)prop-1-ynyl]-7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
CID 164787204
N-hydroxy-7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 142580620
7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid
CID 142580683
5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
CID 123341337
7-(oxetan-3-yloxy)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 166972503
3-methyl-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
CID 166972512
1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile
CID 139472480
[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea
CID 155092768

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile?
The IUPAC name of 4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile (CID 126622099) is 4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile.
What is the SMILES notation for 4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile?
The canonical SMILES for 4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile is Cc1nc(-c2cnc(OC[C@@H]3CCC(=O)N3)c3cc(OC(C)C)c(C#N)cc23)oc1C.
What is the InChIKey of 4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile?
The InChIKey is OTYFSCUCXXDAFK-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-12(2)30-20-8-18-17(7-15(20)9-24)19(23-26-13(3)14(4)31-23)10-25-22(18)29-11-16-5-6-21(28)27-16/h7-8,10,12,16H,5-6,11H2,1-4H3,(H,27,28)/t16-/m0/s1.
What are the key properties of 4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile?
4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile has a molecular weight of 420.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,3-oxazol-2-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carbonitrile is sourced from PubChem (CID 126622099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).