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

C28H36N2O — CID 57412944

IUPAC3-[[[(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
SMILESOc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIInChI=1S/C28H36N2O/c31-24-8-4-7-21(15-24)18-29-23-11-10-22-16-27-25-9-1-2-12-28(25,26(22)17-23)13-14-30(27)19-20-5-3-6-20/h4,7-8,10-11,15,17,20,25,27,29,31H,1-3,5-6,9,12-14,16,18-19H2/t25-,27+,28+/m0/s1
InChIKeySICNKSFIKGNNPV-KJYTXNCISA-N
MW416.61 g/mol
LogP5.86
Rot. Bonds5

About 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

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 (PubChem CID 57412944) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[[(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 CID57412944
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name3-[[[(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
SMILESOc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIInChI=1S/C28H36N2O/c31-24-8-4-7-21(15-24)18-29-23-11-10-22-16-27-25-9-1-2-12-28(25,26(22)17-23)13-14-30(27)19-20-5-3-6-20/h4,7-8,10-11,15,17,20,25,27,29,31H,1-3,5-6,9,12-14,16,18-19H2/t25-,27+,28+/m0/s1
InChIKeySICNKSFIKGNNPV-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 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 with MolForge

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Related Compounds

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
(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
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
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
3-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-phenylpropanamide
CID 123445395
Morphinan-3-ol, 17-(p-aminophenethyl)-, (-)-
CID 5485942

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1.
What is the InChIKey of 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?
The InChIKey is SICNKSFIKGNNPV-KJYTXNCISA-N. The full InChI is InChI=1S/C28H36N2O/c31-24-8-4-7-21(15-24)18-29-23-11-10-22-16-27-25-9-1-2-12-28(25,26(22)17-23)13-14-30(27)19-20-5-3-6-20/h4,7-8,10-11,15,17,20,25,27,29,31H,1-3,5-6,9,12-14,16,18-19H2/t25-,27+,28+/m0/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 57412944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).