[1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate

C38H30N8O15 — CID 88982326

IUPAC[1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate
SMILESCCC(=O)OCc1c(COC(=O)CON=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2n(c1=O)Cc1cc3c(CN(C)C)c(O)ccc3nc1-2
InChIInChI=1S/C38H30N8O15/c1-4-32(48)60-16-26-19(8-30-36-18(13-42(30)38(26)50)7-22-25(14-41(2)3)31(47)6-5-27(22)39-36)15-59-33(49)17-61-40-37-23-9-20(43(51)52)11-28(45(55)56)34(23)35-24(37)10-21(44(53)54)12-29(35)46(57)58/h5-12,47H,4,13-17H2,1-3H3
InChIKeyROUKHQQKECMLAF-UHFFFAOYSA-N
MW838.70 g/mol
LogP4.77
Rot. Bonds14

About [1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate

[1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate (PubChem CID 88982326) has the molecular formula C38H30N8O15 and a molecular weight of 838.70 g/mol. Its IUPAC name is [1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate.

Molecular Properties

Compound Name[1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate
PubChem CID88982326
Molecular FormulaC38H30N8O15
Molecular Weight838.70 g/mol
Exact Mass838.18
IUPAC Name[1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate
SMILESCCC(=O)OCc1c(COC(=O)CON=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2n(c1=O)Cc1cc3c(CN(C)C)c(O)ccc3nc1-2
InChIInChI=1S/C38H30N8O15/c1-4-32(48)60-16-26-19(8-30-36-18(13-42(30)38(26)50)7-22-25(14-41(2)3)31(47)6-5-27(22)39-36)15-59-33(49)17-61-40-37-23-9-20(43(51)52)11-28(45(55)56)34(23)35-24(37)10-21(44(53)54)12-29(35)46(57)58/h5-12,47H,4,13-17H2,1-3H3
InChIKeyROUKHQQKECMLAF-UHFFFAOYSA-N
XLogP4.77
TPSA305.11 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.70
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate?
The IUPAC name of [1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate (CID 88982326) is [1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate.
What is the SMILES notation for [1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate?
The canonical SMILES for [1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate is CCC(=O)OCc1c(COC(=O)CON=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2n(c1=O)Cc1cc3c(CN(C)C)c(O)ccc3nc1-2.
What is the InChIKey of [1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate?
The InChIKey is ROUKHQQKECMLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N8O15/c1-4-32(48)60-16-26-19(8-30-36-18(13-42(30)38(26)50)7-22-25(14-41(2)3)31(47)6-5-27(22)39-36)15-59-33(49)17-61-40-37-23-9-20(43(51)52)11-28(45(55)56)34(23)35-24(37)10-21(44(53)54)12-29(35)46(57)58/h5-12,47H,4,13-17H2,1-3H3.
What are the key properties of [1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate?
[1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate has a molecular weight of 838.70 g/mol, XLogP of 4.77, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-7-[[2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxyacetyl]oxymethyl]-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate is sourced from PubChem (CID 88982326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).