3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol

C32H40N2O3 — CID 123628727

IUPAC3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol
SMILESCC12CC=C3C=C4CCC(NCC5(O)COC5)CC4CCC3(O)C1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C32H40N2O3/c1-30-11-9-26-15-22-4-5-27(34-18-31(35)19-37-20-31)16-23(22)8-12-32(26,36)29(30)7-6-28(30)24-3-2-21-10-13-33-17-25(21)14-24/h2-3,9-10,13-15,17,23,27-29,34-36H,4-8,11-12,16,18-20H2,1H3
InChIKeyIKRNPCHTDPFZIU-UHFFFAOYSA-N
MW500.68 g/mol
LogP5.04
Rot. Bonds4

About 3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol

3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol (PubChem CID 123628727) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is 3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol
PubChem CID123628727
Molecular FormulaC32H40N2O3
Molecular Weight500.68 g/mol
Exact Mass500.30
IUPAC Name3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol
SMILESCC12CC=C3C=C4CCC(NCC5(O)COC5)CC4CCC3(O)C1CCC2c1ccc2ccncc2c1
InChIInChI=1S/C32H40N2O3/c1-30-11-9-26-15-22-4-5-27(34-18-31(35)19-37-20-31)16-23(22)8-12-32(26,36)29(30)7-6-28(30)24-3-2-21-10-13-33-17-25(21)14-24/h2-3,9-10,13-15,17,23,27-29,34-36H,4-8,11-12,16,18-20H2,1H3
InChIKeyIKRNPCHTDPFZIU-UHFFFAOYSA-N
XLogP5.04
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol?
The IUPAC name of 3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol (CID 123628727) is 3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol.
What is the SMILES notation for 3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol?
The canonical SMILES for 3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol is CC12CC=C3C=C4CCC(NCC5(O)COC5)CC4CCC3(O)C1CCC2c1ccc2ccncc2c1.
What is the InChIKey of 3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol?
The InChIKey is IKRNPCHTDPFZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O3/c1-30-11-9-26-15-22-4-5-27(34-18-31(35)19-37-20-31)16-23(22)8-12-32(26,36)29(30)7-6-28(30)24-3-2-21-10-13-33-17-25(21)14-24/h2-3,9-10,13-15,17,23,27-29,34-36H,4-8,11-12,16,18-20H2,1H3.
What are the key properties of 3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol?
3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol has a molecular weight of 500.68 g/mol, XLogP of 5.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(11-hydroxy-15-isoquinolin-7-yl-16-methyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl)amino]methyl]oxetan-3-ol is sourced from PubChem (CID 123628727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).