4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide

C22H24N6O5 — CID 127039724

IUPAC4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1cnc2ccc(=O)n(CCN3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c2c1
InChIInChI=1S/C22H24N6O5/c1-33-18-14-20-19(23-15-18)6-7-21(29)27(20)13-10-25-8-11-26(12-9-25)22(30)24-16-2-4-17(5-3-16)28(31)32/h2-7,14-15H,8-13H2,1H3,(H,24,30)
InChIKeyLDICWXCQDGHOFG-UHFFFAOYSA-N
MW452.47 g/mol
LogP2.16
Rot. Bonds6

About 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide

4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 127039724) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID127039724
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1cnc2ccc(=O)n(CCN3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c2c1
InChIInChI=1S/C22H24N6O5/c1-33-18-14-20-19(23-15-18)6-7-21(29)27(20)13-10-25-8-11-26(12-9-25)22(30)24-16-2-4-17(5-3-16)28(31)32/h2-7,14-15H,8-13H2,1H3,(H,24,30)
InChIKeyLDICWXCQDGHOFG-UHFFFAOYSA-N
XLogP2.16
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
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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Related Compounds

CID 2957723
CID 2957723
CID 4547792
CID 4547792
CID 91800611
CID 91800611
CID 118712949
CID 118712949
CID 118712950
CID 118712950
CID 118713201
CID 118713201
CID 127039725
CID 127039725
CID 127039739
CID 127039739
CID 127042005
CID 127042005
CID 127042370
CID 127042370
CID 127042673
CID 127042673
CID 24818607
CID 24818607

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide (CID 127039724) is 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide is COc1cnc2ccc(=O)n(CCN3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c2c1.
What is the InChIKey of 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is LDICWXCQDGHOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-33-18-14-20-19(23-15-18)6-7-21(29)27(20)13-10-25-8-11-26(12-9-25)22(30)24-16-2-4-17(5-3-16)28(31)32/h2-7,14-15H,8-13H2,1H3,(H,24,30).
What are the key properties of 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 127039724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).