3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide

C30H31N3O3 — CID 123131670

IUPAC3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide
SMILESCC(C)c1cccc(NC(=O)c2cccc(N3CCc4c(cnc5cc(CO)c(CO)cc45)C3)c2)c1
InChIInChI=1S/C30H31N3O3/c1-19(2)20-5-3-7-25(11-20)32-30(36)21-6-4-8-26(12-21)33-10-9-27-24(16-33)15-31-29-14-23(18-35)22(17-34)13-28(27)29/h3-8,11-15,19,34-35H,9-10,16-18H2,1-2H3,(H,32,36)
InChIKeyWJXCYXYVNGMHAO-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.16
Rot. Bonds6

About 3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide

3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide (PubChem CID 123131670) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide
PubChem CID123131670
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide
SMILESCC(C)c1cccc(NC(=O)c2cccc(N3CCc4c(cnc5cc(CO)c(CO)cc45)C3)c2)c1
InChIInChI=1S/C30H31N3O3/c1-19(2)20-5-3-7-25(11-20)32-30(36)21-6-4-8-26(12-21)33-10-9-27-24(16-33)15-31-29-14-23(18-35)22(17-34)13-28(27)29/h3-8,11-15,19,34-35H,9-10,16-18H2,1-2H3,(H,32,36)
InChIKeyWJXCYXYVNGMHAO-UHFFFAOYSA-N
XLogP5.16
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide?
The IUPAC name of 3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide (CID 123131670) is 3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide?
The canonical SMILES for 3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide is CC(C)c1cccc(NC(=O)c2cccc(N3CCc4c(cnc5cc(CO)c(CO)cc45)C3)c2)c1.
What is the InChIKey of 3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide?
The InChIKey is WJXCYXYVNGMHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-19(2)20-5-3-7-25(11-20)32-30(36)21-6-4-8-26(12-21)33-10-9-27-24(16-33)15-31-29-14-23(18-35)22(17-34)13-28(27)29/h3-8,11-15,19,34-35H,9-10,16-18H2,1-2H3,(H,32,36).
What are the key properties of 3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide?
3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide has a molecular weight of 481.60 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 123131670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).