(10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol

C22H31NO4 — CID 91355951

IUPAC(10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol
SMILESCOc1ccc2c3c1OC1C(OC)C(CO)C(C)C4CC31CCN(C)C4C2
InChIInChI=1S/C22H31NO4/c1-12-14-10-22-7-8-23(2)16(14)9-13-5-6-17(25-3)20(18(13)22)27-21(22)19(26-4)15(12)11-24/h5-6,12,14-16,19,21,24H,7-11H2,1-4H3
InChIKeyVZMPWMOJNXLMGI-UHFFFAOYSA-N
MW373.49 g/mol
LogP2.23
Rot. Bonds3

About (10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol

(10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol (PubChem CID 91355951) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol.

Molecular Properties

Compound Name(10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol
PubChem CID91355951
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name(10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol
SMILESCOc1ccc2c3c1OC1C(OC)C(CO)C(C)C4CC31CCN(C)C4C2
InChIInChI=1S/C22H31NO4/c1-12-14-10-22-7-8-23(2)16(14)9-13-5-6-17(25-3)20(18(13)22)27-21(22)19(26-4)15(12)11-24/h5-6,12,14-16,19,21,24H,7-11H2,1-4H3
InChIKeyVZMPWMOJNXLMGI-UHFFFAOYSA-N
XLogP2.23
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,6R,7S,7aR,12bS)-7,9-dimethoxy-3,6-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 163835156
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
2-[[(4S,4aS,7aS,12bR)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]ethanol
CID 126538600
(4S,4aS,7R,7aS,12bR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134849194
(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
(4aR,7S,7aR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 90160032
(4R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59571464
bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride
CID 161156384
(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 6327866
(7S,7aR)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 24840157
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307
(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde
CID 22826311

Frequently Asked Questions

What is the IUPAC name of (10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol?
The IUPAC name of (10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol (CID 91355951) is (10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol.
What is the SMILES notation for (10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol?
The canonical SMILES for (10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol is COc1ccc2c3c1OC1C(OC)C(CO)C(C)C4CC31CCN(C)C4C2.
What is the InChIKey of (10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol?
The InChIKey is VZMPWMOJNXLMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-12-14-10-22-7-8-23(2)16(14)9-13-5-6-17(25-3)20(18(13)22)27-21(22)19(26-4)15(12)11-24/h5-6,12,14-16,19,21,24H,7-11H2,1-4H3.
What are the key properties of (10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol?
(10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol has a molecular weight of 373.49 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10,14-dimethoxy-4,16-dimethyl-12-oxa-4-azapentacyclo[9.7.1.01,13.05,17.07,19]nonadeca-7(19),8,10-trien-15-yl)methanol is sourced from PubChem (CID 91355951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).