(1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine

C28H36N2O — CID 57412852

IUPAC(1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESCOc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)c1
InChIInChI=1S/C28H36N2O/c1-31-24-6-4-5-21(15-24)18-29-23-11-10-22-16-27-25-7-2-3-12-28(25,26(22)17-23)13-14-30(27)19-20-8-9-20/h4-6,10-11,15,17,20,25,27,29H,2-3,7-9,12-14,16,18-19H2,1H3/t25-,27+,28+/m0/s1
InChIKeyVADMXSBIVTVLGD-KJYTXNCISA-N
MW416.61 g/mol
LogP5.78
Rot. Bonds6

About (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine

(1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (PubChem CID 57412852) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.

Molecular Properties

Compound Name(1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
PubChem CID57412852
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name(1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESCOc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)c1
InChIInChI=1S/C28H36N2O/c1-31-24-6-4-5-21(15-24)18-29-23-11-10-22-16-27-25-7-2-3-12-28(25,26(22)17-23)13-14-30(27)19-20-8-9-20/h4-6,10-11,15,17,20,25,27,29H,2-3,7-9,12-14,16,18-19H2,1H3/t25-,27+,28+/m0/s1
InChIKeyVADMXSBIVTVLGD-KJYTXNCISA-N
XLogP5.78
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine with MolForge

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Related Compounds

[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate
CID 44427178
[17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate
CID 44427183
17-Methylmorphinan-3-yl 4-Iodophenyl Carbamate
CID 44627904
cis-1-(4-(3-Methoxyphenyl)cyclohexyl)-4-(naphthalen-1-yl)piperazine
CID 10938233
(1S,13R)-10-(cyclopropylmethyl)-N-(4-methoxyphenyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 44381335
(1S,13R)-10-(cyclopropylmethyl)-N-(3-methoxyphenyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 44381519
17-(Cyclopropylmethyl)-N-(4-methoxybenzyl)morphinan-3-amine
CID 44627787
17-(Cyclopropylmethyl)-N-(4-methoxyphenyl)morphinan-3-amine
CID 44627899
17-(Cyclobutylmethyl)-N-(4-methoxyphenyl)morphinan-3-amine
CID 44627902
17-(Cyclopropylmethyl)morphinan-3-yl 4-Iodophenyl Carbamate
CID 44627998
17-(Cyclobutylmethyl)morphinan-3-yl 4-Iodophenyl Carbamate
CID 44627999
3-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]amino]methyl]phenol
CID 57412771

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The IUPAC name of (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (CID 57412852) is (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.
What is the SMILES notation for (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The canonical SMILES for (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is COc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)c1.
What is the InChIKey of (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The InChIKey is VADMXSBIVTVLGD-KJYTXNCISA-N. The full InChI is InChI=1S/C28H36N2O/c1-31-24-6-4-5-21(15-24)18-29-23-11-10-22-16-27-25-7-2-3-12-28(25,26(22)17-23)13-14-30(27)19-20-8-9-20/h4-6,10-11,15,17,20,25,27,29H,2-3,7-9,12-14,16,18-19H2,1H3/t25-,27+,28+/m0/s1.
What are the key properties of (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
(1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine has a molecular weight of 416.61 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is sourced from PubChem (CID 57412852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).