7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one

C22H25N5O4 — CID 127042370

IUPAC7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one
SMILESCOc1cnc2ccc(=O)n(CCN3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)c2c1
InChIInChI=1S/C22H25N5O4/c1-31-19-14-21-20(23-15-19)6-7-22(28)26(21)13-12-24-8-10-25(11-9-24)16-17-2-4-18(5-3-17)27(29)30/h2-7,14-15H,8-13,16H2,1H3
InChIKeyLTCNTWXXZFEBRS-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.13
Rot. Bonds7

About 7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one

7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one (PubChem CID 127042370) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one
PubChem CID127042370
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one
SMILESCOc1cnc2ccc(=O)n(CCN3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)c2c1
InChIInChI=1S/C22H25N5O4/c1-31-19-14-21-20(23-15-19)6-7-22(28)26(21)13-12-24-8-10-25(11-9-24)16-17-2-4-18(5-3-17)27(29)30/h2-7,14-15H,8-13,16H2,1H3
InChIKeyLTCNTWXXZFEBRS-UHFFFAOYSA-N
XLogP2.13
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one?
The IUPAC name of 7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one (CID 127042370) is 7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one.
What is the SMILES notation for 7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one?
The canonical SMILES for 7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one is COc1cnc2ccc(=O)n(CCN3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)c2c1.
What is the InChIKey of 7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one?
The InChIKey is LTCNTWXXZFEBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-31-19-14-21-20(23-15-19)6-7-22(28)26(21)13-12-24-8-10-25(11-9-24)16-17-2-4-18(5-3-17)27(29)30/h2-7,14-15H,8-13,16H2,1H3.
What are the key properties of 7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one?
7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one has a molecular weight of 423.47 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one is sourced from PubChem (CID 127042370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).