N-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C28H28N4O5 — CID 166628931

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCOc1cc(C#Cc2cnc(NC(=O)N3CCCc4ccc(C=O)nc43)cc2OC(C)C)cc(OC)c1
InChIInChI=1S/C28H28N4O5/c1-18(2)37-25-15-26(29-16-21(25)8-7-19-12-23(35-3)14-24(13-19)36-4)31-28(34)32-11-5-6-20-9-10-22(17-33)30-27(20)32/h9-10,12-18H,5-6,11H2,1-4H3,(H,29,31,34)
InChIKeyAMOYYRHLJSUOQD-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.48
Rot. Bonds6

About N-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

N-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 166628931) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
PubChem CID166628931
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCOc1cc(C#Cc2cnc(NC(=O)N3CCCc4ccc(C=O)nc43)cc2OC(C)C)cc(OC)c1
InChIInChI=1S/C28H28N4O5/c1-18(2)37-25-15-26(29-16-21(25)8-7-19-12-23(35-3)14-24(13-19)36-4)31-28(34)32-11-5-6-20-9-10-22(17-33)30-27(20)32/h9-10,12-18H,5-6,11H2,1-4H3,(H,29,31,34)
InChIKeyAMOYYRHLJSUOQD-UHFFFAOYSA-N
XLogP4.48
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 166628931) is N-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is COc1cc(C#Cc2cnc(NC(=O)N3CCCc4ccc(C=O)nc43)cc2OC(C)C)cc(OC)c1.
What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The InChIKey is AMOYYRHLJSUOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-18(2)37-25-15-26(29-16-21(25)8-7-19-12-23(35-3)14-24(13-19)36-4)31-28(34)32-11-5-6-20-9-10-22(17-33)30-27(20)32/h9-10,12-18H,5-6,11H2,1-4H3,(H,29,31,34).
What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
N-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-propan-2-yloxy-2-pyridinyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 166628931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).