[(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate

C25H35NO3 — CID 145474860

IUPAC[(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
SMILESCN1CC[C@@]23CCCC[C@]2(C)[C@@H]1Cc1ccc(OCOC(=O)C2CCCC2)cc13
InChIInChI=1S/C25H35NO3/c1-24-11-5-6-12-25(24)13-14-26(2)22(24)15-19-9-10-20(16-21(19)25)28-17-29-23(27)18-7-3-4-8-18/h9-10,16,18,22H,3-8,11-15,17H2,1-2H3/t22-,24+,25+/m0/s1
InChIKeyFPYFJKUZIMXIAM-ICDZXHCJSA-N
MW397.56 g/mol
LogP4.83
Rot. Bonds4

About [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate

[(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate (PubChem CID 145474860) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate.

Molecular Properties

Compound Name[(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
PubChem CID145474860
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name[(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
SMILESCN1CC[C@@]23CCCC[C@]2(C)[C@@H]1Cc1ccc(OCOC(=O)C2CCCC2)cc13
InChIInChI=1S/C25H35NO3/c1-24-11-5-6-12-25(24)13-14-26(2)22(24)15-19-9-10-20(16-21(19)25)28-17-29-23(27)18-7-3-4-8-18/h9-10,16,18,22H,3-8,11-15,17H2,1-2H3/t22-,24+,25+/m0/s1
InChIKeyFPYFJKUZIMXIAM-ICDZXHCJSA-N
XLogP4.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate with MolForge

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Related Compounds

butan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate
CID 145474865
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
CID 67519229
(1R,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 24939833
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate
CID 67519263
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate
CID 138672555
(9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid
CID 135196216
chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane
CID 142456661
[(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] cyclopropanecarboxylate
CID 70603833
[(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate
CID 144540190
(1R,10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 134450516
[(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate
CID 145474854
4-methoxy-10,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-ol
CID 90123000

Frequently Asked Questions

What is the IUPAC name of [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate?
The IUPAC name of [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate (CID 145474860) is [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate.
What is the SMILES notation for [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate?
The canonical SMILES for [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate is CN1CC[C@@]23CCCC[C@]2(C)[C@@H]1Cc1ccc(OCOC(=O)C2CCCC2)cc13.
What is the InChIKey of [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate?
The InChIKey is FPYFJKUZIMXIAM-ICDZXHCJSA-N. The full InChI is InChI=1S/C25H35NO3/c1-24-11-5-6-12-25(24)13-14-26(2)22(24)15-19-9-10-20(16-21(19)25)28-17-29-23(27)18-7-3-4-8-18/h9-10,16,18,22H,3-8,11-15,17H2,1-2H3/t22-,24+,25+/m0/s1.
What are the key properties of [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate?
[(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate has a molecular weight of 397.56 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate is sourced from PubChem (CID 145474860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).