(1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol

C20H25NO2S — CID 72699716

IUPAC(1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3sc(CC(C)C)cc3CN1CC2
InChIInChI=1S/C20H25NO2S/c1-12(2)6-15-7-14-11-21-5-4-13-8-19(23-3)18(22)9-16(13)17(21)10-20(14)24-15/h7-9,12,17,22H,4-6,10-11H2,1-3H3/t17-/m0/s1
InChIKeyIRECDGNNIQNOJK-KRWDZBQOSA-N
MW343.49 g/mol
LogP4.32
Rot. Bonds3

About (1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol

(1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (PubChem CID 72699716) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is (1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol.

Molecular Properties

Compound Name(1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
PubChem CID72699716
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name(1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
SMILESCOc1cc2c(cc1O)[C@@H]1Cc3sc(CC(C)C)cc3CN1CC2
InChIInChI=1S/C20H25NO2S/c1-12(2)6-15-7-14-11-21-5-4-13-8-19(23-3)18(22)9-16(13)17(21)10-20(14)24-15/h7-9,12,17,22H,4-6,10-11H2,1-3H3/t17-/m0/s1
InChIKeyIRECDGNNIQNOJK-KRWDZBQOSA-N
XLogP4.32
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The IUPAC name of (1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (CID 72699716) is (1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol.
What is the SMILES notation for (1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The canonical SMILES for (1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol is COc1cc2c(cc1O)[C@@H]1Cc3sc(CC(C)C)cc3CN1CC2.
What is the InChIKey of (1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The InChIKey is IRECDGNNIQNOJK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-12(2)6-15-7-14-11-21-5-4-13-8-19(23-3)18(22)9-16(13)17(21)10-20(14)24-15/h7-9,12,17,22H,4-6,10-11H2,1-3H3/t17-/m0/s1.
What are the key properties of (1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
(1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol has a molecular weight of 343.49 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-methoxy-14-(2-methylpropyl)-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol is sourced from PubChem (CID 72699716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).