(1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

C22H26N2O2 — CID 87216157

IUPAC(1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESOc1cc(N(O)c2ccccc2)c2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C22H26N2O2/c25-16-12-19-17(21(13-16)24(26)15-6-2-1-3-7-15)14-20-18-8-4-5-9-22(18,19)10-11-23-20/h1-3,6-7,12-13,18,20,23,25-26H,4-5,8-11,14H2/t18-,20+,22+/m0/s1
InChIKeyBRYRMUSPNZAHFQ-CZTZKLFOSA-N
MW350.46 g/mol
LogP4.27
Rot. Bonds2

About (1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

(1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (PubChem CID 87216157) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
PubChem CID87216157
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESOc1cc(N(O)c2ccccc2)c2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C22H26N2O2/c25-16-12-19-17(21(13-16)24(26)15-6-2-1-3-7-15)14-20-18-8-4-5-9-22(18,19)10-11-23-20/h1-3,6-7,12-13,18,20,23,25-26H,4-5,8-11,14H2/t18-,20+,22+/m0/s1
InChIKeyBRYRMUSPNZAHFQ-CZTZKLFOSA-N
XLogP4.27
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 54327511
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
benzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate
CID 123916050
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride
CID 141299651
N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 90911678
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;pyridine
CID 174749562
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]methanesulfonic acid
CID 141461183
(1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde
CID 158927695
(1R,9R,10R)-N-benzyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 123485564
4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol
CID 66960731
2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71285765
(1S,9S,10S)-6-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 155059231

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (CID 87216157) is (1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is Oc1cc(N(O)c2ccccc2)c2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.
What is the InChIKey of (1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The InChIKey is BRYRMUSPNZAHFQ-CZTZKLFOSA-N. The full InChI is InChI=1S/C22H26N2O2/c25-16-12-19-17(21(13-16)24(26)15-6-2-1-3-7-15)14-20-18-8-4-5-9-22(18,19)10-11-23-20/h1-3,6-7,12-13,18,20,23,25-26H,4-5,8-11,14H2/t18-,20+,22+/m0/s1.
What are the key properties of (1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
(1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol has a molecular weight of 350.46 g/mol, XLogP of 4.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 87216157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).