N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide

C36H35N5O3 — CID 137349392

IUPACN-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C36H35N5O3/c1-2-33(42)38-29-10-6-9-27(21-29)35(43)39-28-16-19-41(20-17-28)23-24-11-13-26(14-12-24)34-30(25-7-4-3-5-8-25)22-31-32(40-34)15-18-37-36(31)44/h3-15,18,21-22,28H,2,16-17,19-20,23H2,1H3,(H,37,44)(H,38,42)(H,39,43)
InChIKeyIWMRYSJODDURNY-UHFFFAOYSA-N
MW585.71 g/mol
LogP6.00
Rot. Bonds8

About N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide

N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide (PubChem CID 137349392) has the molecular formula C36H35N5O3 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide
PubChem CID137349392
Molecular FormulaC36H35N5O3
Molecular Weight585.71 g/mol
Exact Mass585.27
IUPAC NameN-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C36H35N5O3/c1-2-33(42)38-29-10-6-9-27(21-29)35(43)39-28-16-19-41(20-17-28)23-24-11-13-26(14-12-24)34-30(25-7-4-3-5-8-25)22-31-32(40-34)15-18-37-36(31)44/h3-15,18,21-22,28H,2,16-17,19-20,23H2,1H3,(H,37,44)(H,38,42)(H,39,43)
InChIKeyIWMRYSJODDURNY-UHFFFAOYSA-N
XLogP6.00
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide?
The IUPAC name of N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide (CID 137349392) is N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide.
What is the SMILES notation for N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide?
The canonical SMILES for N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide is CCC(=O)Nc1cccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c1.
What is the InChIKey of N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide?
The InChIKey is IWMRYSJODDURNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O3/c1-2-33(42)38-29-10-6-9-27(21-29)35(43)39-28-16-19-41(20-17-28)23-24-11-13-26(14-12-24)34-30(25-7-4-3-5-8-25)22-31-32(40-34)15-18-37-36(31)44/h3-15,18,21-22,28H,2,16-17,19-20,23H2,1H3,(H,37,44)(H,38,42)(H,39,43).
What are the key properties of N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide?
N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide has a molecular weight of 585.71 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide is sourced from PubChem (CID 137349392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).