(14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate

C27H33NO4 — CID 85065779

IUPAC(14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate
SMILESCN1CCC23C=CC(O)CC2Oc2c(OC(=O)C45CC6CC(CC(C6)C4)C5)ccc(c23)C1
InChIInChI=1S/C27H33NO4/c1-28-7-6-27-5-4-20(29)11-22(27)32-24-21(3-2-19(15-28)23(24)27)31-25(30)26-12-16-8-17(13-26)10-18(9-16)14-26/h2-5,16-18,20,22,29H,6-15H2,1H3
InChIKeyNOYWFOMURUDNSC-UHFFFAOYSA-N
MW435.56 g/mol
LogP3.96
Rot. Bonds2

About (14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate

(14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate (PubChem CID 85065779) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is (14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate
PubChem CID85065779
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name(14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate
SMILESCN1CCC23C=CC(O)CC2Oc2c(OC(=O)C45CC6CC(CC(C6)C4)C5)ccc(c23)C1
InChIInChI=1S/C27H33NO4/c1-28-7-6-27-5-4-20(29)11-22(27)32-24-21(3-2-19(15-28)23(24)27)31-25(30)26-12-16-8-17(13-26)10-18(9-16)14-26/h2-5,16-18,20,22,29H,6-15H2,1H3
InChIKeyNOYWFOMURUDNSC-UHFFFAOYSA-N
XLogP3.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide
CID 72682946
(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;2-methylpropanoic acid
CID 68657756
(1S,12S,14R)-4-methyl-9-pentan-3-yloxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 175555782
(1S,12S,14R)-9-[(dimethylamino)methoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 69419597
(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one
CID 90976945
2-[[4-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 70368510
2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione
CID 23645182
1-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]ethanone
CID 71209954
[(1S,12S,14R)-4-ethyl-14-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] N,N-dimethylcarbamate
CID 10291898
(12R,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-amine
CID 173120379

Frequently Asked Questions

What is the IUPAC name of (14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate?
The IUPAC name of (14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate (CID 85065779) is (14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate.
What is the SMILES notation for (14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate?
The canonical SMILES for (14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate is CN1CCC23C=CC(O)CC2Oc2c(OC(=O)C45CC6CC(CC(C6)C4)C5)ccc(c23)C1.
What is the InChIKey of (14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate?
The InChIKey is NOYWFOMURUDNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-28-7-6-27-5-4-20(29)11-22(27)32-24-21(3-2-19(15-28)23(24)27)31-25(30)26-12-16-8-17(13-26)10-18(9-16)14-26/h2-5,16-18,20,22,29H,6-15H2,1H3.
What are the key properties of (14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate?
(14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate has a molecular weight of 435.56 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate is sourced from PubChem (CID 85065779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).