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

C25H32N2O — CID 23307193

IUPAC(1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESOc1ccc2c(c1)[C@]13CCCC[C@H]1[C@@H](C2)N(CCCNc1ccccc1)CC3
InChIInChI=1S/C25H32N2O/c28-21-11-10-19-17-24-22-9-4-5-12-25(22,23(19)18-21)13-16-27(24)15-6-14-26-20-7-2-1-3-8-20/h1-3,7-8,10-11,18,22,24,26,28H,4-6,9,12-17H2/t22-,24+,25-/m0/s1
InChIKeyXBNOMRVLAQTRLP-CAOCKLPOSA-N
MW376.54 g/mol
LogP4.95
Rot. Bonds5

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

(1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (PubChem CID 23307193) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is (1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
PubChem CID23307193
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name(1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESOc1ccc2c(c1)[C@]13CCCC[C@H]1[C@@H](C2)N(CCCNc1ccccc1)CC3
InChIInChI=1S/C25H32N2O/c28-21-11-10-19-17-24-22-9-4-5-12-25(22,23(19)18-21)13-16-27(24)15-6-14-26-20-7-2-1-3-8-20/h1-3,7-8,10-11,18,22,24,26,28H,4-6,9,12-17H2/t22-,24+,25-/m0/s1
InChIKeyXBNOMRVLAQTRLP-CAOCKLPOSA-N
XLogP4.95
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (CID 23307193) is (1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is Oc1ccc2c(c1)[C@]13CCCC[C@H]1[C@@H](C2)N(CCCNc1ccccc1)CC3.
What is the InChIKey of (1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The InChIKey is XBNOMRVLAQTRLP-CAOCKLPOSA-N. The full InChI is InChI=1S/C25H32N2O/c28-21-11-10-19-17-24-22-9-4-5-12-25(22,23(19)18-21)13-16-27(24)15-6-14-26-20-7-2-1-3-8-20/h1-3,7-8,10-11,18,22,24,26,28H,4-6,9,12-17H2/t22-,24+,25-/m0/s1.
What are the key properties of (1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
(1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol has a molecular weight of 376.54 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 23307193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).