4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol

C28H36N2O — CID 57412945

IUPAC4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol
SMILESOc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIInChI=1S/C28H36N2O/c31-24-11-7-20(8-12-24)18-29-23-10-9-22-16-27-25-6-1-2-13-28(25,26(22)17-23)14-15-30(27)19-21-4-3-5-21/h7-12,17,21,25,27,29,31H,1-6,13-16,18-19H2/t25-,27+,28+/m0/s1
InChIKeyQYMIRKJXTGMTBG-KJYTXNCISA-N
MW416.61 g/mol
LogP5.86
Rot. Bonds5

About 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol

4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol (PubChem CID 57412945) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol
PubChem CID57412945
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol
SMILESOc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIInChI=1S/C28H36N2O/c31-24-11-7-20(8-12-24)18-29-23-10-9-22-16-27-25-6-1-2-13-28(25,26(22)17-23)14-15-30(27)19-21-4-3-5-21/h7-12,17,21,25,27,29,31H,1-6,13-16,18-19H2/t25-,27+,28+/m0/s1
InChIKeyQYMIRKJXTGMTBG-KJYTXNCISA-N
XLogP5.86
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol with MolForge

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Related Compounds

17-(Cyclopropylmethyl)-N-(4-methoxybenzyl)morphinan-3-amine
CID 44627787
17-(Cyclobutylmethyl)-N-(4-methoxyphenyl)morphinan-3-amine
CID 44627902
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
(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 57412773
(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(4-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 57412848
3-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol
CID 57412944
2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol
CID 57412946
3-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol
CID 57413036
4-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol
CID 57413037
3-[[[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol
CID 57413038
Morphinan-3-ol, 17-(p-aminophenethyl)-, (-)-
CID 5485942
4-(3a,4,5,11c-tetrahydro-3H-benzo[f]cyclopenta[c]quinolin-4-yl)phenol
CID 2881805

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol?
The IUPAC name of 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol (CID 57412945) is 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol.
What is the SMILES notation for 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol?
The canonical SMILES for 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol is Oc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1.
What is the InChIKey of 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol?
The InChIKey is QYMIRKJXTGMTBG-KJYTXNCISA-N. The full InChI is InChI=1S/C28H36N2O/c31-24-11-7-20(8-12-24)18-29-23-10-9-22-16-27-25-6-1-2-13-28(25,26(22)17-23)14-15-30(27)19-21-4-3-5-21/h7-12,17,21,25,27,29,31H,1-6,13-16,18-19H2/t25-,27+,28+/m0/s1.
What are the key properties of 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol?
4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol has a molecular weight of 416.61 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol is sourced from PubChem (CID 57412945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).