2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol

C25H31N2O3+ — CID 7464016

IUPAC2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol
SMILESCOc1cc(C[NH+]2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc(OC)c1O
InChIInChI=1S/C25H30N2O3/c1-16-8-9-20-19(12-16)18-6-4-7-21-24(18)27(20)11-5-10-26(21)15-17-13-22(29-2)25(28)23(14-17)30-3/h8-9,12-14,21,28H,4-7,10-11,15H2,1-3H3/p+1/t21-/m0/s1
InChIKeyYBEGIMIGWSUBTG-NRFANRHFSA-O
MW407.53 g/mol
LogP3.54
Rot. Bonds4

About 2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol

2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol (PubChem CID 7464016) has the molecular formula C25H31N2O3+ and a molecular weight of 407.53 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol
PubChem CID7464016
Molecular FormulaC25H31N2O3+
Molecular Weight407.53 g/mol
Exact Mass407.23
IUPAC Name2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol
SMILESCOc1cc(C[NH+]2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc(OC)c1O
InChIInChI=1S/C25H30N2O3/c1-16-8-9-20-19(12-16)18-6-4-7-21-24(18)27(20)11-5-10-26(21)15-17-13-22(29-2)25(28)23(14-17)30-3/h8-9,12-14,21,28H,4-7,10-11,15H2,1-3H3/p+1/t21-/m0/s1
InChIKeyYBEGIMIGWSUBTG-NRFANRHFSA-O
XLogP3.54
TPSA48.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol with MolForge

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Related Compounds

(5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 7463969
(2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
CID 7069242
(5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 7047484
1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate
CID 44656021
diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium
CID 11861198
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide
CID 7376250
6-[(2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867870
6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867871
N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine
CID 11862488
[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 26415520
(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 827442
1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-one
CID 873090

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol (CID 7464016) is 2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol is COc1cc(C[NH+]2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol?
The InChIKey is YBEGIMIGWSUBTG-NRFANRHFSA-O. The full InChI is InChI=1S/C25H30N2O3/c1-16-8-9-20-19(12-16)18-6-4-7-21-24(18)27(20)11-5-10-26(21)15-17-13-22(29-2)25(28)23(14-17)30-3/h8-9,12-14,21,28H,4-7,10-11,15H2,1-3H3/p+1/t21-/m0/s1.
What are the key properties of 2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol?
2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol has a molecular weight of 407.53 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol is sourced from PubChem (CID 7464016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).