6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide

C24H31N7O2 — CID 118439981

IUPAC6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide
SMILESO=C(NCc1ccc(-n2ccnc2)cc1)c1cnc2nc1NCCCC(O)CCCCCN2
InChIInChI=1S/C24H31N7O2/c32-20-5-2-1-3-11-27-24-29-16-21(22(30-24)26-12-4-6-20)23(33)28-15-18-7-9-19(10-8-18)31-14-13-25-17-31/h7-10,13-14,16-17,20,32H,1-6,11-12,15H2,(H,28,33)(H2,26,27,29,30)
InChIKeyUUNDTGMLLWWLEW-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.13
Rot. Bonds4

About 6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide

6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide (PubChem CID 118439981) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide.

Molecular Properties

Compound Name6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide
PubChem CID118439981
Molecular FormulaC24H31N7O2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Name6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide
SMILESO=C(NCc1ccc(-n2ccnc2)cc1)c1cnc2nc1NCCCC(O)CCCCCN2
InChIInChI=1S/C24H31N7O2/c32-20-5-2-1-3-11-27-24-29-16-21(22(30-24)26-12-4-6-20)23(33)28-15-18-7-9-19(10-8-18)31-14-13-25-17-31/h7-10,13-14,16-17,20,32H,1-6,11-12,15H2,(H,28,33)(H2,26,27,29,30)
InChIKeyUUNDTGMLLWWLEW-UHFFFAOYSA-N
XLogP3.13
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-fluorophenyl)methyl]-6-hydroxy-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide
CID 118439976
9-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,7,13,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-15-carboxamide
CID 123722340
4-(azepan-1-yl)-N-[(4-imidazol-1-ylphenyl)methyl]benzamide
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3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one
CID 43782037
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]benzamide
CID 31533303
N-[(4-imidazol-1-ylphenyl)methyl]-2-pyridin-3-ylacetamide
CID 53159084
N-[(4-imidazol-1-ylphenyl)methyl]pyridine-3-carboxamide
CID 53159079
N-[(4-imidazol-1-ylphenyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 56820271
2-cyclopentyl-N-[(4-imidazol-1-ylphenyl)methyl]pyrrolidine-1-carboxamide
CID 71884444
N-[(4-imidazol-1-ylphenyl)methyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 92680753
4-imidazol-1-yl-N-(pyrrolidin-2-ylmethyl)benzamide;dihydrochloride
CID 119512079
11-hydroxy-10-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,9,20,21-tetrazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-18-carboxamide
CID 161488587

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide?
The IUPAC name of 6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide (CID 118439981) is 6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide.
What is the SMILES notation for 6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide?
The canonical SMILES for 6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide is O=C(NCc1ccc(-n2ccnc2)cc1)c1cnc2nc1NCCCC(O)CCCCCN2.
What is the InChIKey of 6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide?
The InChIKey is UUNDTGMLLWWLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2/c32-20-5-2-1-3-11-27-24-29-16-21(22(30-24)26-12-4-6-20)23(33)28-15-18-7-9-19(10-8-18)31-14-13-25-17-31/h7-10,13-14,16-17,20,32H,1-6,11-12,15H2,(H,28,33)(H2,26,27,29,30).
What are the key properties of 6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide?
6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 3.13, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-N-[(4-imidazol-1-ylphenyl)methyl]-2,12,14,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-16-carboxamide is sourced from PubChem (CID 118439981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).