6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride

C60H53BrClN9O6 — CID 161121258

IUPAC6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride
SMILESC#Cc1ccccn1.COCC1CCc2nc3cc(Br)ccc3c(=O)n21.COCC1CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n21.COCC1CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n21.Cl
InChIInChI=1S/2C20H17N3O2.C13H13BrN2O2.C7H5N.ClH/c2*1-25-13-16-8-10-19-22-18-12-14(5-7-15-4-2-3-11-21-15)6-9-17(18)20(24)23(16)19;1-18-7-9-3-5-12-15-11-6-8(14)2-4-10(11)13(17)16(9)12;1-2-7-5-3-4-6-8-7;/h2*2-4,6,9,11-12,16H,8,10,13H2,1H3;2,4,6,9H,3,5,7H2,1H3;1,3-6H;1H
InChIKeyCGARNQKVMYSAIC-UHFFFAOYSA-N
MW1111.50 g/mol
LogP8.43
Rot. Bonds6

About 6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride

6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride (PubChem CID 161121258) has the molecular formula C60H53BrClN9O6 and a molecular weight of 1111.50 g/mol. Its IUPAC name is 6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride.

Molecular Properties

Compound Name6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride
PubChem CID161121258
Molecular FormulaC60H53BrClN9O6
Molecular Weight1111.50 g/mol
Exact Mass1109.30
IUPAC Name6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride
SMILESC#Cc1ccccn1.COCC1CCc2nc3cc(Br)ccc3c(=O)n21.COCC1CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n21.COCC1CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n21.Cl
InChIInChI=1S/2C20H17N3O2.C13H13BrN2O2.C7H5N.ClH/c2*1-25-13-16-8-10-19-22-18-12-14(5-7-15-4-2-3-11-21-15)6-9-17(18)20(24)23(16)19;1-18-7-9-3-5-12-15-11-6-8(14)2-4-10(11)13(17)16(9)12;1-2-7-5-3-4-6-8-7;/h2*2-4,6,9,11-12,16H,8,10,13H2,1H3;2,4,6,9H,3,5,7H2,1H3;1,3-6H;1H
InChIKeyCGARNQKVMYSAIC-UHFFFAOYSA-N
XLogP8.43
TPSA171.03 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.50
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride 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 6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride?
The IUPAC name of 6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride (CID 161121258) is 6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride.
What is the SMILES notation for 6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride?
The canonical SMILES for 6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride is C#Cc1ccccn1.COCC1CCc2nc3cc(Br)ccc3c(=O)n21.COCC1CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n21.COCC1CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n21.Cl.
What is the InChIKey of 6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride?
The InChIKey is CGARNQKVMYSAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17N3O2.C13H13BrN2O2.C7H5N.ClH/c2*1-25-13-16-8-10-19-22-18-12-14(5-7-15-4-2-3-11-21-15)6-9-17(18)20(24)23(16)19;1-18-7-9-3-5-12-15-11-6-8(14)2-4-10(11)13(17)16(9)12;1-2-7-5-3-4-6-8-7;/h2*2-4,6,9,11-12,16H,8,10,13H2,1H3;2,4,6,9H,3,5,7H2,1H3;1,3-6H;1H.
What are the key properties of 6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride?
6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride has a molecular weight of 1111.50 g/mol, XLogP of 8.43, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-ethynylpyridine;bis(1-(methoxymethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one);hydrochloride is sourced from PubChem (CID 161121258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).