(1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C30H36N2O4 — CID 122185643

IUPAC(1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOc1ccc3[nH]ccc3c1)C2
InChIInChI=1S/C30H36N2O4/c1-34-26-9-6-22-20-32(16-13-30-12-10-23(33)19-27(30)36-29(26)28(22)30)15-4-2-3-5-17-35-24-7-8-25-21(18-24)11-14-31-25/h6-12,14,18,23,27,31,33H,2-5,13,15-17,19-20H2,1H3/t23-,27-,30-/m0/s1
InChIKeyHNFSPEBZTVFBFK-VZPHFUHGSA-N
MW488.63 g/mol
LogP5.34
Rot. Bonds9

About (1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

(1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 122185643) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is (1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

Molecular Properties

Compound Name(1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
PubChem CID122185643
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name(1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOc1ccc3[nH]ccc3c1)C2
InChIInChI=1S/C30H36N2O4/c1-34-26-9-6-22-20-32(16-13-30-12-10-23(33)19-27(30)36-29(26)28(22)30)15-4-2-3-5-17-35-24-7-8-25-21(18-24)11-14-31-25/h6-12,14,18,23,27,31,33H,2-5,13,15-17,19-20H2,1H3/t23-,27-,30-/m0/s1
InChIKeyHNFSPEBZTVFBFK-VZPHFUHGSA-N
XLogP5.34
TPSA66.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The IUPAC name of (1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 122185643) is (1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.
What is the SMILES notation for (1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The canonical SMILES for (1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOc1ccc3[nH]ccc3c1)C2.
What is the InChIKey of (1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The InChIKey is HNFSPEBZTVFBFK-VZPHFUHGSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-34-26-9-6-22-20-32(16-13-30-12-10-23(33)19-27(30)36-29(26)28(22)30)15-4-2-3-5-17-35-24-7-8-25-21(18-24)11-14-31-25/h6-12,14,18,23,27,31,33H,2-5,13,15-17,19-20H2,1H3/t23-,27-,30-/m0/s1.
What are the key properties of (1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
(1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol has a molecular weight of 488.63 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14R)-4-[6-(1H-indol-5-yloxy)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is sourced from PubChem (CID 122185643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).