(11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

C21H26N4OS — CID 59984905

IUPAC(11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCCOc1ncccc1Nc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCSC2
InChIInChI=1S/C21H26N4OS/c1-2-26-21-18(4-3-6-23-21)24-15-10-14-13-27-9-8-25-19-5-7-22-12-17(19)16(11-15)20(14)25/h3-4,6,10-11,17,19,22,24H,2,5,7-9,12-13H2,1H3/t17-,19-/m0/s1
InChIKeyJWKOXOMHTWINGJ-HKUYNNGSSA-N
MW382.53 g/mol
LogP3.74
Rot. Bonds4

About (11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

(11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 59984905) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is (11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.

Molecular Properties

Compound Name(11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID59984905
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name(11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCCOc1ncccc1Nc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCSC2
InChIInChI=1S/C21H26N4OS/c1-2-26-21-18(4-3-6-23-21)24-15-10-14-13-27-9-8-25-19-5-7-22-12-17(19)16(11-15)20(14)25/h3-4,6,10-11,17,19,22,24H,2,5,7-9,12-13H2,1H3/t17-,19-/m0/s1
InChIKeyJWKOXOMHTWINGJ-HKUYNNGSSA-N
XLogP3.74
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The IUPAC name of (11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 59984905) is (11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.
What is the SMILES notation for (11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The canonical SMILES for (11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is CCOc1ncccc1Nc1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCSC2.
What is the InChIKey of (11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is JWKOXOMHTWINGJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-2-26-21-18(4-3-6-23-21)24-15-10-14-13-27-9-8-25-19-5-7-22-12-17(19)16(11-15)20(14)25/h3-4,6,10-11,17,19,22,24H,2,5,7-9,12-13H2,1H3/t17-,19-/m0/s1.
What are the key properties of (11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
(11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine has a molecular weight of 382.53 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-N-(2-ethoxy-3-pyridinyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is sourced from PubChem (CID 59984905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).