[2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate

C31H26N2O7 — CID 91136815

IUPAC[2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1N(C)C(=O)Oc1cc2c(=O)n(C)c3c4cc5c(cc4ccc3c2cc1C)OCO5
InChIInChI=1S/C31H26N2O7/c1-5-28(34)39-24-9-7-6-8-23(24)32(3)31(36)40-25-15-22-21(12-17(25)2)19-11-10-18-13-26-27(38-16-37-26)14-20(18)29(19)33(4)30(22)35/h6-15H,5,16H2,1-4H3
InChIKeyIYPSEHXJWZINLR-UHFFFAOYSA-N
MW538.56 g/mol
LogP5.83
Rot. Bonds4

About [2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate

[2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate (PubChem CID 91136815) has the molecular formula C31H26N2O7 and a molecular weight of 538.56 g/mol. Its IUPAC name is [2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate.

Molecular Properties

Compound Name[2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate
PubChem CID91136815
Molecular FormulaC31H26N2O7
Molecular Weight538.56 g/mol
Exact Mass538.17
IUPAC Name[2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1N(C)C(=O)Oc1cc2c(=O)n(C)c3c4cc5c(cc4ccc3c2cc1C)OCO5
InChIInChI=1S/C31H26N2O7/c1-5-28(34)39-24-9-7-6-8-23(24)32(3)31(36)40-25-15-22-21(12-17(25)2)19-11-10-18-13-26-27(38-16-37-26)14-20(18)29(19)33(4)30(22)35/h6-15H,5,16H2,1-4H3
InChIKeyIYPSEHXJWZINLR-UHFFFAOYSA-N
XLogP5.83
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 55.83
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'}

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Related Compounds

[2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate
CID 91380077
(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate
CID 91579062
(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
12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one
CID 166628163
12,33-dimethyl-12,33-diazanonacyclo[33.7.1.114,22.02,11.05,10.015,20.023,32.026,31.036,41]tetratetraconta-1(42),2(11),3,5,7,9,14(44),15,17,19,21,23(32),24,26,28,30,35(43),36,38,40-icosaene-13,34-dione
CID 58568504
(2-methyl-5-phenylfuran-3-yl) propanoate
CID 102515590
2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
CID 102238774
(2,3-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239606
[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate
CID 7295508
methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate
CID 115232838
16-methyl-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-14-one
CID 135193860

Frequently Asked Questions

What is the IUPAC name of [2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate?
The IUPAC name of [2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate (CID 91136815) is [2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate.
What is the SMILES notation for [2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate?
The canonical SMILES for [2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate is CCC(=O)Oc1ccccc1N(C)C(=O)Oc1cc2c(=O)n(C)c3c4cc5c(cc4ccc3c2cc1C)OCO5.
What is the InChIKey of [2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate?
The InChIKey is IYPSEHXJWZINLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O7/c1-5-28(34)39-24-9-7-6-8-23(24)32(3)31(36)40-25-15-22-21(12-17(25)2)19-11-10-18-13-26-27(38-16-37-26)14-20(18)29(19)33(4)30(22)35/h6-15H,5,16H2,1-4H3.
What are the key properties of [2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate?
[2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate has a molecular weight of 538.56 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl)oxycarbonyl-methylamino]phenyl] propanoate is sourced from PubChem (CID 91136815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).