N-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide

C28H22N4O — CID 135564094

IUPACN-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(c2ccc(C#N)cc2)Nc2nc3ccccc3cc21
InChIInChI=1S/C28H22N4O/c1-18-23-15-22-9-5-6-10-24(22)31-27(23)32-26(21-13-11-19(16-29)12-14-21)25(18)28(33)30-17-20-7-3-2-4-8-20/h2-15,26H,17H2,1H3,(H,30,33)(H,31,32)
InChIKeyTVTBZWCZXAMYQU-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.36
Rot. Bonds4

About N-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide

N-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide (PubChem CID 135564094) has the molecular formula C28H22N4O and a molecular weight of 430.51 g/mol. Its IUPAC name is N-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide
PubChem CID135564094
Molecular FormulaC28H22N4O
Molecular Weight430.51 g/mol
Exact Mass430.18
IUPAC NameN-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(c2ccc(C#N)cc2)Nc2nc3ccccc3cc21
InChIInChI=1S/C28H22N4O/c1-18-23-15-22-9-5-6-10-24(22)31-27(23)32-26(21-13-11-19(16-29)12-14-21)25(18)28(33)30-17-20-7-3-2-4-8-20/h2-15,26H,17H2,1H3,(H,30,33)(H,31,32)
InChIKeyTVTBZWCZXAMYQU-UHFFFAOYSA-N
XLogP5.36
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide?
The IUPAC name of N-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide (CID 135564094) is N-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide.
What is the SMILES notation for N-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide?
The canonical SMILES for N-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide is CC1=C(C(=O)NCc2ccccc2)C(c2ccc(C#N)cc2)Nc2nc3ccccc3cc21.
What is the InChIKey of N-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide?
The InChIKey is TVTBZWCZXAMYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O/c1-18-23-15-22-9-5-6-10-24(22)31-27(23)32-26(21-13-11-19(16-29)12-14-21)25(18)28(33)30-17-20-7-3-2-4-8-20/h2-15,26H,17H2,1H3,(H,30,33)(H,31,32).
What are the key properties of N-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide?
N-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-cyanophenyl)-4-methyl-1,2-dihydrobenzo[b][1,8]naphthyridine-3-carboxamide is sourced from PubChem (CID 135564094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).