3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide

C22H26Cl2N4O2 — CID 15950684

IUPAC3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIInChI=1S/C22H26Cl2N4O2/c1-4-27(5-2)19(29)8-9-28-12-18-21(22(28)30)20(16(11-25)13(3)26-18)15-7-6-14(23)10-17(15)24/h6-7,10H,4-5,8-9,11-12,25H2,1-3H3
InChIKeySQBQWLJQRMPESE-UHFFFAOYSA-N
MW449.38 g/mol
LogP4.04
Rot. Bonds7

About 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide

3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide (PubChem CID 15950684) has the molecular formula C22H26Cl2N4O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide
PubChem CID15950684
Molecular FormulaC22H26Cl2N4O2
Molecular Weight449.38 g/mol
Exact Mass448.14
IUPAC Name3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIInChI=1S/C22H26Cl2N4O2/c1-4-27(5-2)19(29)8-9-28-12-18-21(22(28)30)20(16(11-25)13(3)26-18)15-7-6-14(23)10-17(15)24/h6-7,10H,4-5,8-9,11-12,25H2,1-3H3
InChIKeySQBQWLJQRMPESE-UHFFFAOYSA-N
XLogP4.04
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide?
The IUPAC name of 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide (CID 15950684) is 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide?
The canonical SMILES for 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)CCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O.
What is the InChIKey of 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide?
The InChIKey is SQBQWLJQRMPESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O2/c1-4-27(5-2)19(29)8-9-28-12-18-21(22(28)30)20(16(11-25)13(3)26-18)15-7-6-14(23)10-17(15)24/h6-7,10H,4-5,8-9,11-12,25H2,1-3H3.
What are the key properties of 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide?
3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide has a molecular weight of 449.38 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 15950684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).