[6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate

C29H46N2O2 — CID 162949862

IUPAC[6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate
SMILESCNC1CCC2(C)C(=CCC3C2CC(OC(=O)C=CC(C)C)C24CN(C)C(C)C2CCC34)C1
InChIInChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(9-8-20-15-21(30-5)13-14-28(20,25)4)24-11-10-23-19(3)31(6)17-29(23,24)26/h7-8,12,18-19,21-26,30H,9-11,13-17H2,1-6H3
InChIKeyXOHAGUFVJFXZEJ-UHFFFAOYSA-N
MW454.70 g/mol
LogP5.20
Rot. Bonds4

About [6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate

[6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate (PubChem CID 162949862) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is [6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate.

Molecular Properties

Compound Name[6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate
PubChem CID162949862
Molecular FormulaC29H46N2O2
Molecular Weight454.70 g/mol
Exact Mass454.36
IUPAC Name[6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate
SMILESCNC1CCC2(C)C(=CCC3C2CC(OC(=O)C=CC(C)C)C24CN(C)C(C)C2CCC34)C1
InChIInChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(9-8-20-15-21(30-5)13-14-28(20,25)4)24-11-10-23-19(3)31(6)17-29(23,24)26/h7-8,12,18-19,21-26,30H,9-11,13-17H2,1-6H3
InChIKeyXOHAGUFVJFXZEJ-UHFFFAOYSA-N
XLogP5.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate with MolForge

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Related Compounds

(5S,9S,10R,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-ol
CID 5318070
N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide
CID 162957405
(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate
CID 69243824
(2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide
CID 11496226
[(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate
CID 162827602
ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 159299652
ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13R,14S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 166941782
methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate
CID 67931064
(1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
CID 132918179
(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) furan-2-carboxylate
CID 67423506
1,3-thiazol-5-ylmethyl N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate
CID 11634176
N-methyl-N-[(3R)-4-methyl-2-[methyl-[(1R,2S,5S,6S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]amino]pent-1-en-3-yl]acetamide
CID 59678903

Frequently Asked Questions

What is the IUPAC name of [6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate?
The IUPAC name of [6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate (CID 162949862) is [6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate.
What is the SMILES notation for [6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate?
The canonical SMILES for [6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate is CNC1CCC2(C)C(=CCC3C2CC(OC(=O)C=CC(C)C)C24CN(C)C(C)C2CCC34)C1.
What is the InChIKey of [6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate?
The InChIKey is XOHAGUFVJFXZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(9-8-20-15-21(30-5)13-14-28(20,25)4)24-11-10-23-19(3)31(6)17-29(23,24)26/h7-8,12,18-19,21-26,30H,9-11,13-17H2,1-6H3.
What are the key properties of [6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate?
[6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate has a molecular weight of 454.70 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-2-enoate is sourced from PubChem (CID 162949862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).