2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C52H49ClN12O5 — CID 157204835

IUPAC2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESC1CCOC1.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCN(c4ncccn4)CC3)nc21.c1cnc(N2CCNCC2)nc1
InChIInChI=1S/C24H20N6O2.C16H9ClN2O2.C8H12N4.C4H8O/c31-22-15-4-1-2-5-16(15)23(32)20-17(22)6-7-18-21(20)28-19(27-18)14-29-10-12-30(13-11-29)24-25-8-3-9-26-24;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;1-2-10-8(11-3-1)12-6-4-9-5-7-12;1-2-4-5-3-1/h1-9H,10-14H2,(H,27,28);1-6H,7H2,(H,18,19);1-3,9H,4-7H2;1-4H2
InChIKeyARFOZOKMIJQLOP-UHFFFAOYSA-N
MW957.50 g/mol
LogP6.21
Rot. Bonds5

About 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 157204835) has the molecular formula C52H49ClN12O5 and a molecular weight of 957.50 g/mol. Its IUPAC name is 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID157204835
Molecular FormulaC52H49ClN12O5
Molecular Weight957.50 g/mol
Exact Mass956.36
IUPAC Name2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESC1CCOC1.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCN(c4ncccn4)CC3)nc21.c1cnc(N2CCNCC2)nc1
InChIInChI=1S/C24H20N6O2.C16H9ClN2O2.C8H12N4.C4H8O/c31-22-15-4-1-2-5-16(15)23(32)20-17(22)6-7-18-21(20)28-19(27-18)14-29-10-12-30(13-11-29)24-25-8-3-9-26-24;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;1-2-10-8(11-3-1)12-6-4-9-5-7-12;1-2-4-5-3-1/h1-9H,10-14H2,(H,27,28);1-6H,7H2,(H,18,19);1-3,9H,4-7H2;1-4H2
InChIKeyARFOZOKMIJQLOP-UHFFFAOYSA-N
XLogP6.21
TPSA208.18 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.50
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione 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;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 157204835) is 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is C1CCOC1.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCN(c4ncccn4)CC3)nc21.c1cnc(N2CCNCC2)nc1.
What is the InChIKey of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is ARFOZOKMIJQLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2.C16H9ClN2O2.C8H12N4.C4H8O/c31-22-15-4-1-2-5-16(15)23(32)20-17(22)6-7-18-21(20)28-19(27-18)14-29-10-12-30(13-11-29)24-25-8-3-9-26-24;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;1-2-10-8(11-3-1)12-6-4-9-5-7-12;1-2-4-5-3-1/h1-9H,10-14H2,(H,27,28);1-6H,7H2,(H,18,19);1-3,9H,4-7H2;1-4H2.
What are the key properties of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 957.50 g/mol, XLogP of 6.21, 5 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;2-piperazin-1-ylpyrimidine;2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 157204835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).