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

C27H34N2O — CID 57413037

IUPAC4-[[[(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
SMILESOc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIInChI=1S/C27H34N2O/c30-23-10-6-19(7-11-23)17-28-22-9-8-21-15-26-24-3-1-2-12-27(24,25(21)16-22)13-14-29(26)18-20-4-5-20/h6-11,16,20,24,26,28,30H,1-5,12-15,17-18H2/t24-,26+,27+/m0/s1
InChIKeyJAMOJAWCNGJKHW-WYMJOSIYSA-N
MW402.58 g/mol
LogP5.47
Rot. Bonds5

About 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

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 (PubChem CID 57413037) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[[(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
PubChem CID57413037
Molecular FormulaC27H34N2O
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC Name4-[[[(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
SMILESOc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIInChI=1S/C27H34N2O/c30-23-10-6-19(7-11-23)17-28-22-9-8-21-15-26-24-3-1-2-12-27(24,25(21)16-22)13-14-29(26)18-20-4-5-20/h6-11,16,20,24,26,28,30H,1-5,12-15,17-18H2/t24-,26+,27+/m0/s1
InChIKeyJAMOJAWCNGJKHW-WYMJOSIYSA-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 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 with MolForge

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Related Compounds

17-(Cyclopropylmethyl)-N-(4-methoxybenzyl)morphinan-3-amine
CID 44627787
17-(Cyclopropylmethyl)-N-(4-methoxyphenyl)morphinan-3-amine
CID 44627899
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-[(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
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
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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol (CID 57413037) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1.
What is the InChIKey of 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?
The InChIKey is JAMOJAWCNGJKHW-WYMJOSIYSA-N. The full InChI is InChI=1S/C27H34N2O/c30-23-10-6-19(7-11-23)17-28-22-9-8-21-15-26-24-3-1-2-12-27(24,25(21)16-22)13-14-29(26)18-20-4-5-20/h6-11,16,20,24,26,28,30H,1-5,12-15,17-18H2/t24-,26+,27+/m0/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 57413037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).