3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C26H27N5O3 — CID 59785217

IUPAC3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESO=C(c1ccc2nc(-c3cc4cccc5c4n(c3=O)CCC5)[nH]c2c1)N1CCN(CCO)CC1
InChIInChI=1S/C26H27N5O3/c32-14-13-29-9-11-30(12-10-29)25(33)19-6-7-21-22(16-19)28-24(27-21)20-15-18-4-1-3-17-5-2-8-31(23(17)18)26(20)34/h1,3-4,6-7,15-16,32H,2,5,8-14H2,(H,27,28)
InChIKeyLFOOTCVDPULFIX-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.24
Rot. Bonds4

About 3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 59785217) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

Compound Name3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
PubChem CID59785217
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESO=C(c1ccc2nc(-c3cc4cccc5c4n(c3=O)CCC5)[nH]c2c1)N1CCN(CCO)CC1
InChIInChI=1S/C26H27N5O3/c32-14-13-29-9-11-30(12-10-29)25(33)19-6-7-21-22(16-19)28-24(27-21)20-15-18-4-1-3-17-5-2-8-31(23(17)18)26(20)34/h1,3-4,6-7,15-16,32H,2,5,8-14H2,(H,27,28)
InChIKeyLFOOTCVDPULFIX-UHFFFAOYSA-N
XLogP2.24
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one with MolForge

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Related Compounds

3-[[4-(2,6-dichloropyridine-4-carbonyl)piperazin-1-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 3291916
[4-(2-hydroxyethyl)piperazin-1-yl]-[2-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)-3H-benzimidazol-5-yl]methanone
CID 59784962
[4-(2-hydroxyethyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 43390847
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 138649285
(3-aminophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43501278
[2-(methylamino)-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 145234818
6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 13369772
[3-(1H-benzimidazol-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone
CID 141349864
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
1-fluoro-3-methoxysulfanylbenzene;(4-methylpiperazin-1-yl)-(2-naphthalen-1-yl-3H-benzimidazol-5-yl)methanone
CID 155599087
[4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone
CID 59666008
3-[6-[2-(4-acetylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 135698385

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The IUPAC name of 3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 59785217) is 3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.
What is the SMILES notation for 3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The canonical SMILES for 3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is O=C(c1ccc2nc(-c3cc4cccc5c4n(c3=O)CCC5)[nH]c2c1)N1CCN(CCO)CC1.
What is the InChIKey of 3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The InChIKey is LFOOTCVDPULFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c32-14-13-29-9-11-30(12-10-29)25(33)19-6-7-21-22(16-19)28-24(27-21)20-15-18-4-1-3-17-5-2-8-31(23(17)18)26(20)34/h1,3-4,6-7,15-16,32H,2,5,8-14H2,(H,27,28).
What are the key properties of 3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 457.53 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 59785217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).