1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone

C32H26N4O2 — CID 136776335

IUPAC1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone
SMILESCC(=O)C1=CC2=N/C1=C\C1=N/C(=C(/c3ccccc3)C3=CC4=C(O)C/C(=C5\CC(C)(C)/C(=C/2)N5)C4=N3)C=C1
InChIInChI=1S/C32H26N4O2/c1-17(37)21-11-20-13-29-32(2,3)16-27(35-29)22-15-28(38)23-14-26(36-31(22)23)30(18-7-5-4-6-8-18)24-10-9-19(33-24)12-25(21)34-20/h4-14,35,38H,15-16H2,1-3H3/b25-12-,27-22-,29-13-,30-24-
InChIKeyHVJXCTVPVQWYCP-RDTAHWOJSA-N
MW498.59 g/mol
LogP5.99
Rot. Bonds2

About 1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone

1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone (PubChem CID 136776335) has the molecular formula C32H26N4O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone
PubChem CID136776335
Molecular FormulaC32H26N4O2
Molecular Weight498.59 g/mol
Exact Mass498.21
IUPAC Name1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone
SMILESCC(=O)C1=CC2=N/C1=C\C1=N/C(=C(/c3ccccc3)C3=CC4=C(O)C/C(=C5\CC(C)(C)/C(=C/2)N5)C4=N3)C=C1
InChIInChI=1S/C32H26N4O2/c1-17(37)21-11-20-13-29-32(2,3)16-27(35-29)22-15-28(38)23-14-26(36-31(22)23)30(18-7-5-4-6-8-18)24-10-9-19(33-24)12-25(21)34-20/h4-14,35,38H,15-16H2,1-3H3/b25-12-,27-22-,29-13-,30-24-
InChIKeyHVJXCTVPVQWYCP-RDTAHWOJSA-N
XLogP5.99
TPSA86.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone with MolForge

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Related Compounds

1-[4-Hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone
CID 136776336
4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]butan-2-one
CID 136931447
1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone
CID 135468120
1-[4-Hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone
CID 135879781
21,21-Dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol
CID 135879786
1-[4-Hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone
CID 136776334
1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-phenyl-8,22-dihydroporphyrin-2-yl]ethanone
CID 177411650

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone (CID 136776335) is 1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone is CC(=O)C1=CC2=N/C1=C\C1=N/C(=C(/c3ccccc3)C3=CC4=C(O)C/C(=C5\CC(C)(C)/C(=C/2)N5)C4=N3)C=C1.
What is the InChIKey of 1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone?
The InChIKey is HVJXCTVPVQWYCP-RDTAHWOJSA-N. The full InChI is InChI=1S/C32H26N4O2/c1-17(37)21-11-20-13-29-32(2,3)16-27(35-29)22-15-28(38)23-14-26(36-31(22)23)30(18-7-5-4-6-8-18)24-10-9-19(33-24)12-25(21)34-20/h4-14,35,38H,15-16H2,1-3H3/b25-12-,27-22-,29-13-,30-24-.
What are the key properties of 1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone?
1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone has a molecular weight of 498.59 g/mol, XLogP of 5.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-21,21-dimethyl-9-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl)ethanone is sourced from PubChem (CID 136776335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).