2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane

C44H47ClN6O5 — CID 157065645

IUPAC2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane
SMILESC1CCOC1.CC(C)N(C)Cc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O.CNC(C)C.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21
InChIInChI=1S/C20H19N3O2.C16H9ClN2O2.C4H11N.C4H8O/c1-11(2)23(3)10-16-21-15-9-8-14-17(18(15)22-16)20(25)13-7-5-4-6-12(13)19(14)24;17-7-12-18-11-6-5-10-13(14(11)19-12)16(21)9-4-2-1-3-8(9)15(10)20;1-4(2)5-3;1-2-4-5-3-1/h4-9,11H,10H2,1-3H3,(H,21,22);1-6H,7H2,(H,18,19);4-5H,1-3H3;1-4H2
InChIKeyABVPHBZCZFOUEC-UHFFFAOYSA-N
MW775.35 g/mol
LogP7.67
Rot. Bonds5

About 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane

2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane (PubChem CID 157065645) has the molecular formula C44H47ClN6O5 and a molecular weight of 775.35 g/mol. Its IUPAC name is 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane.

Molecular Properties

Compound Name2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane
PubChem CID157065645
Molecular FormulaC44H47ClN6O5
Molecular Weight775.35 g/mol
Exact Mass774.33
IUPAC Name2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane
SMILESC1CCOC1.CC(C)N(C)Cc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O.CNC(C)C.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21
InChIInChI=1S/C20H19N3O2.C16H9ClN2O2.C4H11N.C4H8O/c1-11(2)23(3)10-16-21-15-9-8-14-17(18(15)22-16)20(25)13-7-5-4-6-12(13)19(14)24;17-7-12-18-11-6-5-10-13(14(11)19-12)16(21)9-4-2-1-3-8(9)15(10)20;1-4(2)5-3;1-2-4-5-3-1/h4-9,11H,10H2,1-3H3,(H,21,22);1-6H,7H2,(H,18,19);4-5H,1-3H3;1-4H2
InChIKeyABVPHBZCZFOUEC-UHFFFAOYSA-N
XLogP7.67
TPSA150.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.35
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane?
The IUPAC name of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane (CID 157065645) is 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane.
What is the SMILES notation for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane?
The canonical SMILES for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane is C1CCOC1.CC(C)N(C)Cc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O.CNC(C)C.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.
What is the InChIKey of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane?
The InChIKey is ABVPHBZCZFOUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2.C16H9ClN2O2.C4H11N.C4H8O/c1-11(2)23(3)10-16-21-15-9-8-14-17(18(15)22-16)20(25)13-7-5-4-6-12(13)19(14)24;17-7-12-18-11-6-5-10-13(14(11)19-12)16(21)9-4-2-1-3-8(9)15(10)20;1-4(2)5-3;1-2-4-5-3-1/h4-9,11H,10H2,1-3H3,(H,21,22);1-6H,7H2,(H,18,19);4-5H,1-3H3;1-4H2.
What are the key properties of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane?
2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane has a molecular weight of 775.35 g/mol, XLogP of 7.67, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane is sourced from PubChem (CID 157065645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).