17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C27H25N5O3 — CID 40589226

IUPAC17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCCc1nc2c(c(=O)n1C[C@H]1CCCO1)c1nc3ccccc3nc1n2-c1cccc(C(C)=O)c1
InChIInChI=1S/C27H25N5O3/c1-3-22-30-25-23(27(34)31(22)15-19-10-7-13-35-19)24-26(29-21-12-5-4-11-20(21)28-24)32(25)18-9-6-8-17(14-18)16(2)33/h4-6,8-9,11-12,14,19H,3,7,10,13,15H2,1-2H3/t19-/m1/s1
InChIKeyGLCNULCZQJFDSK-LJQANCHMSA-N
MW467.53 g/mol
LogP4.23
Rot. Bonds5

About 17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 40589226) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID40589226
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCCc1nc2c(c(=O)n1C[C@H]1CCCO1)c1nc3ccccc3nc1n2-c1cccc(C(C)=O)c1
InChIInChI=1S/C27H25N5O3/c1-3-22-30-25-23(27(34)31(22)15-19-10-7-13-35-19)24-26(29-21-12-5-4-11-20(21)28-24)32(25)18-9-6-8-17(14-18)16(2)33/h4-6,8-9,11-12,14,19H,3,7,10,13,15H2,1-2H3/t19-/m1/s1
InChIKeyGLCNULCZQJFDSK-LJQANCHMSA-N
XLogP4.23
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Related Compounds

17-(4-butylphenyl)-14-ethyl-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 22695799
17-(3-chlorophenyl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 3737187
17-(4-chloro-3-nitrophenyl)-14-methyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 40589210
17-(5-chloro-2-methylphenyl)-14-methyl-13-[[(2S)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 41079946
17-(1,3-benzodioxol-5-yl)-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 3461649
1-[2-ethyl-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]ethanone
CID 178171699
13-(3-ethoxypropyl)-14-methyl-17-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2018529
13-hexyl-17-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2020418
13-[(2R)-butan-2-yl]-14-methyl-17-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2011641
13-(1,3-benzodioxol-5-ylmethyl)-14-ethyl-17-(3-methoxyphenyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 3253421
17-cyclopentyl-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2991580
17-(1,3-benzodioxol-5-ylmethyl)-14-methyl-13-(oxolan-2-ylmethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 661838

Frequently Asked Questions

What is the IUPAC name of 17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 40589226) is 17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is CCc1nc2c(c(=O)n1C[C@H]1CCCO1)c1nc3ccccc3nc1n2-c1cccc(C(C)=O)c1.
What is the InChIKey of 17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is GLCNULCZQJFDSK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-3-22-30-25-23(27(34)31(22)15-19-10-7-13-35-19)24-26(29-21-12-5-4-11-20(21)28-24)32(25)18-9-6-8-17(14-18)16(2)33/h4-6,8-9,11-12,14,19H,3,7,10,13,15H2,1-2H3/t19-/m1/s1.
What are the key properties of 17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 467.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-acetylphenyl)-14-ethyl-13-[[(2R)-oxolan-2-yl]methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 40589226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).