(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine

C42H56N4O3 — CID 167621389

IUPAC(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine
SMILESCOc1ccc2c(c1)[C@@]13CCCC[C@H]1C(C2)N(C)CC3.COc1ccc2c(c1Oc1ccc(N)cc1N)[C@@]13CCCC[C@H]1C(C2)N(C)CC3
InChIInChI=1S/C24H31N3O2.C18H25NO/c1-27-12-11-24-10-4-3-5-17(24)19(27)13-15-6-8-21(28-2)23(22(15)24)29-20-9-7-16(25)14-18(20)26;1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-9,14,17,19H,3-5,10-13,25-26H2,1-2H3;6-7,12,15,17H,3-5,8-11H2,1-2H3/t17-,19?,24+;15-,17?,18+/m00/s1
InChIKeyMMIUULNRUYBLPT-HHFHHEFXSA-N
MW664.94 g/mol
LogP7.72
Rot. Bonds4

About (1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine

(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine (PubChem CID 167621389) has the molecular formula C42H56N4O3 and a molecular weight of 664.94 g/mol. Its IUPAC name is (1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine.

Molecular Properties

Compound Name(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine
PubChem CID167621389
Molecular FormulaC42H56N4O3
Molecular Weight664.94 g/mol
Exact Mass664.44
IUPAC Name(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine
SMILESCOc1ccc2c(c1)[C@@]13CCCC[C@H]1C(C2)N(C)CC3.COc1ccc2c(c1Oc1ccc(N)cc1N)[C@@]13CCCC[C@H]1C(C2)N(C)CC3
InChIInChI=1S/C24H31N3O2.C18H25NO/c1-27-12-11-24-10-4-3-5-17(24)19(27)13-15-6-8-21(28-2)23(22(15)24)29-20-9-7-16(25)14-18(20)26;1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-9,14,17,19H,3-5,10-13,25-26H2,1-2H3;6-7,12,15,17H,3-5,8-11H2,1-2H3/t17-,19?,24+;15-,17?,18+/m00/s1
InChIKeyMMIUULNRUYBLPT-HHFHHEFXSA-N
XLogP7.72
TPSA86.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.94
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine with MolForge

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Related Compounds

4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 23315065
(1R,9R,10R)-17-(dideuteriomethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118053335
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 5492872
(1S,9S)-8,8-dideuterio-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 58402976
(1R,9R,10R)-4-(3-fluorophenoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22805354
(1R,9R,10S)-17-methyl-4-propan-2-yloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15978502
trimethyl-[[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]silane
CID 57362227
(1S,9S,10S)-17-methyl-4-(trideuteriomethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-4-(trideuteriomethoxy)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrate;hydrobromide
CID 159615802
(1R,9R,10R)-4-(cyclopropylmethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 24848690

Frequently Asked Questions

What is the IUPAC name of (1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine?
The IUPAC name of (1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine (CID 167621389) is (1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine.
What is the SMILES notation for (1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine?
The canonical SMILES for (1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine is COc1ccc2c(c1)[C@@]13CCCC[C@H]1C(C2)N(C)CC3.COc1ccc2c(c1Oc1ccc(N)cc1N)[C@@]13CCCC[C@H]1C(C2)N(C)CC3.
What is the InChIKey of (1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine?
The InChIKey is MMIUULNRUYBLPT-HHFHHEFXSA-N. The full InChI is InChI=1S/C24H31N3O2.C18H25NO/c1-27-12-11-24-10-4-3-5-17(24)19(27)13-15-6-8-21(28-2)23(22(15)24)29-20-9-7-16(25)14-18(20)26;1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-9,14,17,19H,3-5,10-13,25-26H2,1-2H3;6-7,12,15,17H,3-5,8-11H2,1-2H3/t17-,19?,24+;15-,17?,18+/m00/s1.
What are the key properties of (1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine?
(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine has a molecular weight of 664.94 g/mol, XLogP of 7.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;4-[[(1R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]oxy]benzene-1,3-diamine is sourced from PubChem (CID 167621389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).