2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine

C25H25N7O3 — CID 164965373

IUPAC2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine
SMILESCOc1cc([N+](=O)[O-])c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1C
InChIInChI=1S/C25H25N7O3/c1-17-13-22(23(32(33)34)14-24(17)35-2)25-27-29-31(28-25)21-5-3-18(4-6-21)8-11-30-12-9-19-15-26-10-7-20(19)16-30/h3-7,10,13-15H,8-9,11-12,16H2,1-2H3
InChIKeyXKVMPYTWNRHBCH-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.55
Rot. Bonds7

About 2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine

2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine (PubChem CID 164965373) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine.

Molecular Properties

Compound Name2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine
PubChem CID164965373
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine
SMILESCOc1cc([N+](=O)[O-])c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1C
InChIInChI=1S/C25H25N7O3/c1-17-13-22(23(32(33)34)14-24(17)35-2)25-27-29-31(28-25)21-5-3-18(4-6-21)8-11-30-12-9-19-15-26-10-7-20(19)16-30/h3-7,10,13-15H,8-9,11-12,16H2,1-2H3
InChIKeyXKVMPYTWNRHBCH-UHFFFAOYSA-N
XLogP3.55
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine?
The IUPAC name of 2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine (CID 164965373) is 2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine.
What is the SMILES notation for 2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine?
The canonical SMILES for 2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine is COc1cc([N+](=O)[O-])c(-c2nnn(-c3ccc(CCN4CCc5cnccc5C4)cc3)n2)cc1C.
What is the InChIKey of 2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine?
The InChIKey is XKVMPYTWNRHBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-17-13-22(23(32(33)34)14-24(17)35-2)25-27-29-31(28-25)21-5-3-18(4-6-21)8-11-30-12-9-19-15-26-10-7-20(19)16-30/h3-7,10,13-15H,8-9,11-12,16H2,1-2H3.
What are the key properties of 2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine?
2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine has a molecular weight of 471.52 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-(4-methoxy-5-methyl-2-nitrophenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-2,6-naphthyridine is sourced from PubChem (CID 164965373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).