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

C27H34N2O — CID 57412771

IUPAC3-[[[(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
SMILESOc1cccc(CNc2ccc3c(c2)C[C@@H]2[C@@H]4CCCC[C@]34CCN2CC2CC2)c1
InChIInChI=1S/C27H34N2O/c30-23-5-3-4-20(14-23)17-28-22-9-10-24-21(15-22)16-26-25-6-1-2-11-27(24,25)12-13-29(26)18-19-7-8-19/h3-5,9-10,14-15,19,25-26,28,30H,1-2,6-8,11-13,16-18H2/t25-,26+,27-/m0/s1
InChIKeyVECQTGURHWEJHQ-VJGNERBWSA-N
MW402.58 g/mol
LogP5.47
Rot. Bonds5

About 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

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 (PubChem CID 57412771) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[[(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
PubChem CID57412771
Molecular FormulaC27H34N2O
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC Name3-[[[(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
SMILESOc1cccc(CNc2ccc3c(c2)C[C@@H]2[C@@H]4CCCC[C@]34CCN2CC2CC2)c1
InChIInChI=1S/C27H34N2O/c30-23-5-3-4-20(14-23)17-28-22-9-10-24-21(15-22)16-26-25-6-1-2-11-27(24,25)12-13-29(26)18-19-7-8-19/h3-5,9-10,14-15,19,25-26,28,30H,1-2,6-8,11-13,16-18H2/t25-,26+,27-/m0/s1
InChIKeyVECQTGURHWEJHQ-VJGNERBWSA-N
XLogP5.47
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(3S)-20-(cyclopropylmethyl)-5-phenyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 89435275
17-(Cyclopropylmethyl)-N-(4-methoxybenzyl)morphinan-3-amine
CID 44627787
17-(Cyclopropylmethyl)-N-(4-methoxyphenyl)morphinan-3-amine
CID 44627899
(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-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 57412852
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1cccc(CNc2ccc3c(c2)C[C@@H]2[C@@H]4CCCC[C@]34CCN2CC2CC2)c1.
What is the InChIKey of 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?
The InChIKey is VECQTGURHWEJHQ-VJGNERBWSA-N. The full InChI is InChI=1S/C27H34N2O/c30-23-5-3-4-20(14-23)17-28-22-9-10-24-21(15-22)16-26-25-6-1-2-11-27(24,25)12-13-29(26)18-19-7-8-19/h3-5,9-10,14-15,19,25-26,28,30H,1-2,6-8,11-13,16-18H2/t25-,26+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 402.58 g/mol, XLogP of 5.47, 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-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]amino]methyl]phenol is sourced from PubChem (CID 57412771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).