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

C28H37NO3 — CID 59315788

IUPAC[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate
SMILESO=C(OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H37NO3/c30-26(27-14-18-9-19(15-27)11-20(10-18)16-27)32-17-31-22-5-4-21-12-25-23-3-1-2-6-28(23,7-8-29-25)24(21)13-22/h4-5,13,18-20,23,25,29H,1-3,6-12,14-17H2/t18?,19?,20?,23-,25+,27?,28+/m1/s1
InChIKeyNUXLZRPLFOVNTB-HNDKMAKQSA-N
MW435.61 g/mol
LogP5.13
Rot. Bonds4

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

[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate (PubChem CID 59315788) has the molecular formula C28H37NO3 and a molecular weight of 435.61 g/mol. Its IUPAC name is [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate.

Molecular Properties

Compound Name[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate
PubChem CID59315788
Molecular FormulaC28H37NO3
Molecular Weight435.61 g/mol
Exact Mass435.28
IUPAC Name[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate
SMILESO=C(OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H37NO3/c30-26(27-14-18-9-19(15-27)11-20(10-18)16-27)32-17-31-22-5-4-21-12-25-23-3-1-2-6-28(23,7-8-29-25)24(21)13-22/h4-5,13,18-20,23,25,29H,1-3,6-12,14-17H2/t18?,19?,20?,23-,25+,27?,28+/m1/s1
InChIKeyNUXLZRPLFOVNTB-HNDKMAKQSA-N
XLogP5.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 158907093
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl hydrogen carbonate;formic acid
CID 68591639
[(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,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,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentyl carbonate
CID 42608681
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2-propylpentanoate
CID 67519185
[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid
CID 25073229
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid
CID 67519244
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid
CID 42608626
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2,2,2-trifluoroacetaldehyde
CID 161007706
benzyl (1S,9S,10S)-4-(adamantane-1-carbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 59315842
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 1-phenylpropan-2-yl carbonate
CID 42608601

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate?
The IUPAC name of [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate (CID 59315788) is [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate.
What is the SMILES notation for [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate?
The canonical SMILES for [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate is O=C(OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate?
The InChIKey is NUXLZRPLFOVNTB-HNDKMAKQSA-N. The full InChI is InChI=1S/C28H37NO3/c30-26(27-14-18-9-19(15-27)11-20(10-18)16-27)32-17-31-22-5-4-21-12-25-23-3-1-2-6-28(23,7-8-29-25)24(21)13-22/h4-5,13,18-20,23,25,29H,1-3,6-12,14-17H2/t18?,19?,20?,23-,25+,27?,28+/m1/s1.
What are the key properties of [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate?
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate has a molecular weight of 435.61 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate is sourced from PubChem (CID 59315788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).