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

C21H25NO2S — CID 72699718

IUPAC(1S)-14-(cyclobutylmethyl)-5-methoxy-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(CC4CCC4)cc3CN1CC2
InChIInChI=1S/C21H25NO2S/c1-24-20-9-14-5-6-22-12-15-8-16(7-13-3-2-4-13)25-21(15)11-18(22)17(14)10-19(20)23/h8-10,13,18,23H,2-7,11-12H2,1H3/t18-/m0/s1
InChIKeyALDCLQHVTZPMQV-SFHVURJKSA-N
MW355.50 g/mol
LogP4.46
Rot. Bonds3

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

(1S)-14-(cyclobutylmethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (PubChem CID 72699718) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is (1S)-14-(cyclobutylmethyl)-5-methoxy-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)-14-(cyclobutylmethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
PubChem CID72699718
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name(1S)-14-(cyclobutylmethyl)-5-methoxy-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(CC4CCC4)cc3CN1CC2
InChIInChI=1S/C21H25NO2S/c1-24-20-9-14-5-6-22-12-15-8-16(7-13-3-2-4-13)25-21(15)11-18(22)17(14)10-19(20)23/h8-10,13,18,23H,2-7,11-12H2,1H3/t18-/m0/s1
InChIKeyALDCLQHVTZPMQV-SFHVURJKSA-N
XLogP4.46
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-14-(cyclobutylmethyl)-5-methoxy-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)-14-(cyclobutylmethyl)-5-methoxy-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)-14-(cyclobutylmethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol (CID 72699718) is (1S)-14-(cyclobutylmethyl)-5-methoxy-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)-14-(cyclobutylmethyl)-5-methoxy-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)-14-(cyclobutylmethyl)-5-methoxy-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(CC4CCC4)cc3CN1CC2.
What is the InChIKey of (1S)-14-(cyclobutylmethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
The InChIKey is ALDCLQHVTZPMQV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-24-20-9-14-5-6-22-12-15-8-16(7-13-3-2-4-13)25-21(15)11-18(22)17(14)10-19(20)23/h8-10,13,18,23H,2-7,11-12H2,1H3/t18-/m0/s1.
What are the key properties of (1S)-14-(cyclobutylmethyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol?
(1S)-14-(cyclobutylmethyl)-5-methoxy-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 355.50 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-14-(cyclobutylmethyl)-5-methoxy-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 72699718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).