4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile

C22H19BrN4O3 — CID 123396295

IUPAC4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc3ccc(NC)nc23)C(c2cc(Br)c(OC)c(OC)c2)C1C#N
InChIInChI=1S/C22H19BrN4O3/c1-26-17-7-5-11-4-6-13-18(12-8-15(23)21(29-3)16(9-12)28-2)14(10-24)22(25)30-20(13)19(11)27-17/h4-9,14,18,25H,1-3H3,(H,26,27)/b25-22-
InChIKeyPVNLJCAJTKWNLA-LVWGJNHUSA-N
MW467.32 g/mol
LogP4.70
Rot. Bonds4

About 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile

4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile (PubChem CID 123396295) has the molecular formula C22H19BrN4O3 and a molecular weight of 467.32 g/mol. Its IUPAC name is 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile
PubChem CID123396295
Molecular FormulaC22H19BrN4O3
Molecular Weight467.32 g/mol
Exact Mass466.06
IUPAC Name4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc3ccc(NC)nc23)C(c2cc(Br)c(OC)c(OC)c2)C1C#N
InChIInChI=1S/C22H19BrN4O3/c1-26-17-7-5-11-4-6-13-18(12-8-15(23)21(29-3)16(9-12)28-2)14(10-24)22(25)30-20(13)19(11)27-17/h4-9,14,18,25H,1-3H3,(H,26,27)/b25-22-
InChIKeyPVNLJCAJTKWNLA-LVWGJNHUSA-N
XLogP4.70
TPSA100.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

7-amino-4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91485763
4-(3-bromo-4,5-dimethoxyphenyl)-7-chloro-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91092291
4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-methyl-3,4,8,9-tetrahydropyrano[2,3-e]indole-3-carbonitrile
CID 91313764
4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-7-(oxiran-2-ylmethyl)-3,4-dihydropyrano[2,3-e]indole-3-carbonitrile
CID 91364777
2-amino-N-[8-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-2-imino-3,4-dihydrochromen-7-yl]acetamide
CID 91288235
4-(3-bromo-4,5-dimethoxyphenyl)-7-(ethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91436368
4-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-4H-pyrano[3,2-h]quinolin-2-amine
CID 141338014
4-(3-bromo-4-methoxyphenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 91133130
4-(3-fluorophenyl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile
CID 90996621
4-(5-cyano-3-pyridinyl)-2-imino-4,9-dihydro-3H-pyrano[3,2-g]indole-3-carbonitrile
CID 91317473
8-methoxy-N-methylquinolin-2-amine
CID 57292538
7-(dimethylamino)-2-imino-4-[3-(methylamino)phenyl]-3,4-dihydrochromene-3-carbonitrile
CID 91569110

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile?
The IUPAC name of 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile (CID 123396295) is 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile is [H]/N=C1\Oc2c(ccc3ccc(NC)nc23)C(c2cc(Br)c(OC)c(OC)c2)C1C#N.
What is the InChIKey of 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile?
The InChIKey is PVNLJCAJTKWNLA-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H19BrN4O3/c1-26-17-7-5-11-4-6-13-18(12-8-15(23)21(29-3)16(9-12)28-2)14(10-24)22(25)30-20(13)19(11)27-17/h4-9,14,18,25H,1-3H3,(H,26,27)/b25-22-.
What are the key properties of 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile?
4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile has a molecular weight of 467.32 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-dimethoxyphenyl)-2-imino-9-(methylamino)-3,4-dihydropyrano[3,2-h]quinoline-3-carbonitrile is sourced from PubChem (CID 123396295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).