[(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone

C33H34N6O — CID 173096886

IUPAC[(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone
SMILESO=C=C1CCCC2C1N1CCC[C@@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN21
InChIInChI=1S/C33H34N6O/c40-20-25-4-1-5-28-31(25)39-17-3-7-30(39)33-35-19-27(37-33)24-14-10-22(11-15-24)21-8-12-23(13-9-21)26-18-34-32(36-26)29-6-2-16-38(28)29/h8-15,18-19,28-31H,1-7,16-17H2,(H,34,36)(H,35,37)/t28?,29-,30+,31?/m0/s1
InChIKeyDMPDRTQEFGBHNE-VBSOKNSTSA-N
MW530.68 g/mol
LogP6.10
Rot. Bonds

About [(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone

[(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone (PubChem CID 173096886) has the molecular formula C33H34N6O and a molecular weight of 530.68 g/mol. Its IUPAC name is [(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone.

Molecular Properties

Compound Name[(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone
PubChem CID173096886
Molecular FormulaC33H34N6O
Molecular Weight530.68 g/mol
Exact Mass530.28
IUPAC Name[(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone
SMILESO=C=C1CCCC2C1N1CCC[C@@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN21
InChIInChI=1S/C33H34N6O/c40-20-25-4-1-5-28-31(25)39-17-3-7-30(39)33-35-19-27(37-33)24-14-10-22(11-15-24)21-8-12-23(13-9-21)26-18-34-32(36-26)29-6-2-16-38(28)29/h8-15,18-19,28-31H,1-7,16-17H2,(H,34,36)(H,35,37)/t28?,29-,30+,31?/m0/s1
InChIKeyDMPDRTQEFGBHNE-VBSOKNSTSA-N
XLogP6.10
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze [(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone with MolForge

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Related Compounds

[(10S,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone
CID 173096760
[(2S)-2-[5-[4-[4-[2-(1-phosphanylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]phosphane
CID 126554399
2-[5-[4-(4-bromophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67414908
(2S)-2-[5-(4-cyanophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 90259688
5-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidine
CID 143630216
5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-2-(1-methylpyrrolidin-2-yl)-1H-imidazole
CID 129019197
2-cyclohexyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-cyclohexyl-2-hydroxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 143630344
[(2R)-2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 95771955
(2S)-2-amino-1-[2-[5-[4-[4-[2-[1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 25229825
[(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid
CID 69073126
(4S,5R)-5-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one
CID 67146327
1-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone
CID 162721818

Frequently Asked Questions

What is the IUPAC name of [(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone?
The IUPAC name of [(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone (CID 173096886) is [(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone.
What is the SMILES notation for [(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone?
The canonical SMILES for [(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone is O=C=C1CCCC2C1N1CCC[C@@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN21.
What is the InChIKey of [(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone?
The InChIKey is DMPDRTQEFGBHNE-VBSOKNSTSA-N. The full InChI is InChI=1S/C33H34N6O/c40-20-25-4-1-5-28-31(25)39-17-3-7-30(39)33-35-19-27(37-33)24-14-10-22(11-15-24)21-8-12-23(13-9-21)26-18-34-32(36-26)29-6-2-16-38(28)29/h8-15,18-19,28-31H,1-7,16-17H2,(H,34,36)(H,35,37)/t28?,29-,30+,31?/m0/s1.
What are the key properties of [(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone?
[(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone has a molecular weight of 530.68 g/mol, XLogP of 6.10, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,25S)-8,14,21,27,35,36-hexazaoctacyclo[28.2.2.22,5.16,9.126,29.010,14.015,20.021,25]octatriaconta-1(32),2(38),3,5(37),6,8,26,28,30,33-decaen-16-ylidene]methanone is sourced from PubChem (CID 173096886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).