[2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate

C29H25N3O6 — CID 91380077

IUPAC[2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1N(C)C(=O)Oc1cc2c(=O)n(C)c3c4ccccc4ncc3c2cc1OC
InChIInChI=1S/C29H25N3O6/c1-5-26(33)37-23-13-9-8-12-22(23)31(2)29(35)38-25-15-19-18(14-24(25)36-4)20-16-30-21-11-7-6-10-17(21)27(20)32(3)28(19)34/h6-16H,5H2,1-4H3
InChIKeyWYKGVEBEVLILGH-UHFFFAOYSA-N
MW511.53 g/mol
LogP5.20
Rot. Bonds5

About [2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate

[2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate (PubChem CID 91380077) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is [2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate.

Molecular Properties

Compound Name[2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate
PubChem CID91380077
Molecular FormulaC29H25N3O6
Molecular Weight511.53 g/mol
Exact Mass511.17
IUPAC Name[2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1N(C)C(=O)Oc1cc2c(=O)n(C)c3c4ccccc4ncc3c2cc1OC
InChIInChI=1S/C29H25N3O6/c1-5-26(33)37-23-13-9-8-12-22(23)31(2)29(35)38-25-15-19-18(14-24(25)36-4)20-16-30-21-11-7-6-10-17(21)27(20)32(3)28(19)34/h6-16H,5H2,1-4H3
InChIKeyWYKGVEBEVLILGH-UHFFFAOYSA-N
XLogP5.20
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate with MolForge

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Related Compounds

[2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate
CID 91136815
(16-methoxy-21-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]phenyl]-N-methylcarbamate
CID 90806524
(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl) N-methyl-N-[2-(pentanoylamino)phenyl]carbamate
CID 91559561
8,9-dimethoxy-5-methylbenzo[c]phenanthridin-6-one
CID 10245385
quinolin-4-yl propanoate
CID 174834385
N-(2-ethoxyphenyl)-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 22422723
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 56745247
N-[(2R)-1-methoxypropan-2-yl]-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 95159752
4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid
CID 91518355
2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)butanoic acid
CID 138585015
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 51272719
N-butan-2-yl-3-methoxyquinoline-4-carboxamide
CID 110848533

Frequently Asked Questions

What is the IUPAC name of [2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate?
The IUPAC name of [2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate (CID 91380077) is [2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate.
What is the SMILES notation for [2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate?
The canonical SMILES for [2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate is CCC(=O)Oc1ccccc1N(C)C(=O)Oc1cc2c(=O)n(C)c3c4ccccc4ncc3c2cc1OC.
What is the InChIKey of [2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate?
The InChIKey is WYKGVEBEVLILGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6/c1-5-26(33)37-23-13-9-8-12-22(23)31(2)29(35)38-25-15-19-18(14-24(25)36-4)20-16-30-21-11-7-6-10-17(21)27(20)32(3)28(19)34/h6-16H,5H2,1-4H3.
What are the key properties of [2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate?
[2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate has a molecular weight of 511.53 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate is sourced from PubChem (CID 91380077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).