2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane

C50H51ClN6O9 — CID 157292437

IUPAC2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane
SMILESC1CC2(CCN1)OCCO2.C1CCOC1.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCC4(CC3)OCCO4)nc21
InChIInChI=1S/C23H21N3O4.C16H9ClN2O2.C7H13NO2.C4H8O/c27-21-14-3-1-2-4-15(14)22(28)19-16(21)5-6-17-20(19)25-18(24-17)13-26-9-7-23(8-10-26)29-11-12-30-23;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;1-3-8-4-2-7(1)9-5-6-10-7;1-2-4-5-3-1/h1-6H,7-13H2,(H,24,25);1-6H,7H2,(H,18,19);8H,1-6H2;1-4H2
InChIKeyBAYQPEILWUDQPD-UHFFFAOYSA-N
MW915.44 g/mol
LogP6.66
Rot. Bonds3

About 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane

2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane (PubChem CID 157292437) has the molecular formula C50H51ClN6O9 and a molecular weight of 915.44 g/mol. Its IUPAC name is 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane.

Molecular Properties

Compound Name2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane
PubChem CID157292437
Molecular FormulaC50H51ClN6O9
Molecular Weight915.44 g/mol
Exact Mass914.34
IUPAC Name2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane
SMILESC1CC2(CCN1)OCCO2.C1CCOC1.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCC4(CC3)OCCO4)nc21
InChIInChI=1S/C23H21N3O4.C16H9ClN2O2.C7H13NO2.C4H8O/c27-21-14-3-1-2-4-15(14)22(28)19-16(21)5-6-17-20(19)25-18(24-17)13-26-9-7-23(8-10-26)29-11-12-30-23;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;1-3-8-4-2-7(1)9-5-6-10-7;1-2-4-5-3-1/h1-6H,7-13H2,(H,24,25);1-6H,7H2,(H,18,19);8H,1-6H2;1-4H2
InChIKeyBAYQPEILWUDQPD-UHFFFAOYSA-N
XLogP6.66
TPSA187.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.44
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane 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 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-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;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane (CID 157292437) is 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-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;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-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;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane is C1CC2(CCN1)OCCO2.C1CCOC1.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCC4(CC3)OCCO4)nc21.
What is the InChIKey of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane?
The InChIKey is BAYQPEILWUDQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4.C16H9ClN2O2.C7H13NO2.C4H8O/c27-21-14-3-1-2-4-15(14)22(28)19-16(21)5-6-17-20(19)25-18(24-17)13-26-9-7-23(8-10-26)29-11-12-30-23;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;1-3-8-4-2-7(1)9-5-6-10-7;1-2-4-5-3-1/h1-6H,7-13H2,(H,24,25);1-6H,7H2,(H,18,19);8H,1-6H2;1-4H2.
What are the key properties of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane?
2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane has a molecular weight of 915.44 g/mol, XLogP of 6.66, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane is sourced from PubChem (CID 157292437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).