ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]

C23H31NO3 — CID 144978620

IUPACethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]
SMILESCC.COc1ccc2c(c1)C13CC4(CC=C1C1N(C)CC1(C2)C3)OCCO4
InChIInChI=1S/C21H25NO3.C2H6/c1-22-13-19-10-14-3-4-15(23-2)9-17(14)20(11-19)12-21(24-7-8-25-21)6-5-16(20)18(19)22;1-2/h3-5,9,18H,6-8,10-13H2,1-2H3;1-2H3
InChIKeyYDUQDEAKCKHSHA-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.68
Rot. Bonds1

About ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]

ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene] (PubChem CID 144978620) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene].

Molecular Properties

Compound Nameethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]
PubChem CID144978620
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Nameethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]
SMILESCC.COc1ccc2c(c1)C13CC4(CC=C1C1N(C)CC1(C2)C3)OCCO4
InChIInChI=1S/C21H25NO3.C2H6/c1-22-13-19-10-14-3-4-15(23-2)9-17(14)20(11-19)12-21(24-7-8-25-21)6-5-16(20)18(19)22;1-2/h3-5,9,18H,6-8,10-13H2,1-2H3;1-2H3
InChIKeyYDUQDEAKCKHSHA-UHFFFAOYSA-N
XLogP3.68
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene] with MolForge

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Related Compounds

(1'S,4'S,10'R)-3'-(cyclopropylmethyl)-13'-methoxyspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]
CID 126581625
4'-methoxy-17'-methylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene]
CID 614768
(1'S,9'S,10'S)-4'-methoxy-17'-methylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]
CID 98103194
9-amino-6-methoxy-12-methyl-12-azatetracyclo[7.4.0.01,11.03,8]trideca-3(8),4,6-trien-10-one
CID 123595424
(1'R,9'S)-4'-methoxy-11'-methylspiro[1,3-dioxolane-2,15'-11-azoniatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5,10-tetraene]
CID 102578159
3-(6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl)benzonitrile
CID 123718867
(1S,9R)-4-methoxy-1,10-dimethyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 45097545
(1'R,9'S,10'S)-4'-methoxyspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-10'-ol
CID 138395411
(3S)-5-methoxyspiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-one
CID 67359240
5,5'-dimethoxy-3,3'-spirobi[2H-1-benzofuran]
CID 14070048
6-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58950918
ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate
CID 144958145

Frequently Asked Questions

What is the IUPAC name of ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]?
The IUPAC name of ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene] (CID 144978620) is ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene].
What is the SMILES notation for ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]?
The canonical SMILES for ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene] is CC.COc1ccc2c(c1)C13CC4(CC=C1C1N(C)CC1(C2)C3)OCCO4.
What is the InChIKey of ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]?
The InChIKey is YDUQDEAKCKHSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3.C2H6/c1-22-13-19-10-14-3-4-15(23-2)9-17(14)20(11-19)12-21(24-7-8-25-21)6-5-16(20)18(19)22;1-2/h3-5,9,18H,6-8,10-13H2,1-2H3;1-2H3.
What are the key properties of ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene]?
ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene] has a molecular weight of 369.51 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;13'-methoxy-3'-methylspiro[1,3-dioxolane-2,8'-3-azapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-5,11(16),12,14-tetraene] is sourced from PubChem (CID 144978620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).