5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide

C28H35BrN4O2 — CID 143966541

IUPAC5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide
SMILESCCCCCCNc1c(C(=O)NCc2ccc(OC3CCCCC3)cc2)nc(Br)c2cccnc12
InChIInChI=1S/C28H35BrN4O2/c1-2-3-4-8-17-31-25-24-23(12-9-18-30-24)27(29)33-26(25)28(34)32-19-20-13-15-22(16-14-20)35-21-10-6-5-7-11-21/h9,12-16,18,21,31H,2-8,10-11,17,19H2,1H3,(H,32,34)
InChIKeyBUOOHNKKIAKQAZ-UHFFFAOYSA-N
MW539.52 g/mol
LogP7.03
Rot. Bonds11

About 5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide

5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide (PubChem CID 143966541) has the molecular formula C28H35BrN4O2 and a molecular weight of 539.52 g/mol. Its IUPAC name is 5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide
PubChem CID143966541
Molecular FormulaC28H35BrN4O2
Molecular Weight539.52 g/mol
Exact Mass538.19
IUPAC Name5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide
SMILESCCCCCCNc1c(C(=O)NCc2ccc(OC3CCCCC3)cc2)nc(Br)c2cccnc12
InChIInChI=1S/C28H35BrN4O2/c1-2-3-4-8-17-31-25-24-23(12-9-18-30-24)27(29)33-26(25)28(34)32-19-20-13-15-22(16-14-20)35-21-10-6-5-7-11-21/h9,12-16,18,21,31H,2-8,10-11,17,19H2,1H3,(H,32,34)
InChIKeyBUOOHNKKIAKQAZ-UHFFFAOYSA-N
XLogP7.03
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide (CID 143966541) is 5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide is CCCCCCNc1c(C(=O)NCc2ccc(OC3CCCCC3)cc2)nc(Br)c2cccnc12.
What is the InChIKey of 5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide?
The InChIKey is BUOOHNKKIAKQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN4O2/c1-2-3-4-8-17-31-25-24-23(12-9-18-30-24)27(29)33-26(25)28(34)32-19-20-13-15-22(16-14-20)35-21-10-6-5-7-11-21/h9,12-16,18,21,31H,2-8,10-11,17,19H2,1H3,(H,32,34).
What are the key properties of 5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide?
5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide has a molecular weight of 539.52 g/mol, XLogP of 7.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-cyclohexyloxyphenyl)methyl]-8-(hexylamino)-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 143966541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).