9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one

C26H23ClN4O3 — CID 25129989

IUPAC9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(CN2Cc3nc4c(-c5ccc(C)nc5Cl)cccc4c(N)c3C2=O)cc1OC
InChIInChI=1S/C26H23ClN4O3/c1-14-7-9-17(25(27)29-14)16-5-4-6-18-23(28)22-19(30-24(16)18)13-31(26(22)32)12-15-8-10-20(33-2)21(11-15)34-3/h4-11H,12-13H2,1-3H3,(H2,28,30)
InChIKeyAWTCMLGQVKWSND-UHFFFAOYSA-N
MW474.95 g/mol
LogP5.01
Rot. Bonds5

About 9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one

9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 25129989) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is 9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID25129989
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC Name9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(CN2Cc3nc4c(-c5ccc(C)nc5Cl)cccc4c(N)c3C2=O)cc1OC
InChIInChI=1S/C26H23ClN4O3/c1-14-7-9-17(25(27)29-14)16-5-4-6-18-23(28)22-19(30-24(16)18)13-31(26(22)32)12-15-8-10-20(33-2)21(11-15)34-3/h4-11H,12-13H2,1-3H3,(H2,28,30)
InChIKeyAWTCMLGQVKWSND-UHFFFAOYSA-N
XLogP5.01
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one (CID 25129989) is 9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one is COc1ccc(CN2Cc3nc4c(-c5ccc(C)nc5Cl)cccc4c(N)c3C2=O)cc1OC.
What is the InChIKey of 9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is AWTCMLGQVKWSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c1-14-7-9-17(25(27)29-14)16-5-4-6-18-23(28)22-19(30-24(16)18)13-31(26(22)32)12-15-8-10-20(33-2)21(11-15)34-3/h4-11H,12-13H2,1-3H3,(H2,28,30).
What are the key properties of 9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 474.95 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-5-(2-chloro-6-methyl-3-pyridinyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 25129989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).