imidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone

C33H51N3O — CID 155816347

IUPACimidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H51N3O/c1-22(2)23-11-15-33(28(37)36-20-19-34-21-36)17-16-31(6)24(27(23)33)9-10-26-30(5)13-8-18-35-29(3,4)25(30)12-14-32(26,31)7/h19-21,23-27,35H,1,8-18H2,2-7H3/t23-,24+,25-,26+,27+,30-,31+,32+,33-/m0/s1
InChIKeyUOIXZWOPPNULIV-RUGINJLXSA-N
MW505.79 g/mol
LogP7.52
Rot. Bonds2

About imidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone

imidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone (PubChem CID 155816347) has the molecular formula C33H51N3O and a molecular weight of 505.79 g/mol. Its IUPAC name is imidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone.

Molecular Properties

Compound Nameimidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone
PubChem CID155816347
Molecular FormulaC33H51N3O
Molecular Weight505.79 g/mol
Exact Mass505.40
IUPAC Nameimidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H51N3O/c1-22(2)23-11-15-33(28(37)36-20-19-34-21-36)17-16-31(6)24(27(23)33)9-10-26-30(5)13-8-18-35-29(3,4)25(30)12-14-32(26,31)7/h19-21,23-27,35H,1,8-18H2,2-7H3/t23-,24+,25-,26+,27+,30-,31+,32+,33-/m0/s1
InChIKeyUOIXZWOPPNULIV-RUGINJLXSA-N
XLogP7.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.79
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze imidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone with MolForge

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Related Compounds

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 46227925
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 46227926
(3R,5R,8R,9S,10S,13R,14S,17R)-3-(2-imidazol-1-ylethylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 73349075
(1S,2S,8S,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 53311922
(1S,2S,8S,11R,16S)-15-imidazol-1-yl-2,16-dimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadeca-12,14-dien-6-one
CID 57384652
(1S,2R,8R,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one
CID 53311840
(1S,2R,8R,11R,16S)-15-imidazol-1-yl-2,16-dimethyl-6-azatetracyclo[9.7.0.02,8.012,16]octadeca-12,14-dien-5-one
CID 57384653
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 68791291
N-[3-(1H-imidazol-1-yl)propyl]-3,3-dimethyl-2-methylenebicyclo[2.2.1]heptane-1-carboxamide
CID 2978991
3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-13-(imidazole-1-carbonyl)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
CID 155809037
(1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one
CID 155810779
(1S,3aS,3bS,9aR,9bS,11aS)-1-(imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 10872280

Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone?
The IUPAC name of imidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone (CID 155816347) is imidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone.
What is the SMILES notation for imidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone?
The canonical SMILES for imidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone is C=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of imidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone?
The InChIKey is UOIXZWOPPNULIV-RUGINJLXSA-N. The full InChI is InChI=1S/C33H51N3O/c1-22(2)23-11-15-33(28(37)36-20-19-34-21-36)17-16-31(6)24(27(23)33)9-10-26-30(5)13-8-18-35-29(3,4)25(30)12-14-32(26,31)7/h19-21,23-27,35H,1,8-18H2,2-7H3/t23-,24+,25-,26+,27+,30-,31+,32+,33-/m0/s1.
What are the key properties of imidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone?
imidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone has a molecular weight of 505.79 g/mol, XLogP of 7.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl-[(1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-5-yl]methanone is sourced from PubChem (CID 155816347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).