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

C22H28N2O2S — CID 166932839

IUPAC(1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene
SMILESCOc1cc2c(cc1N=O)[C@@H]1Cc3sc(CCCC(C)C)cc3CN1CC2
InChIInChI=1S/C22H28N2O2S/c1-14(2)5-4-6-17-9-16-13-24-8-7-15-10-21(26-3)19(23-25)11-18(15)20(24)12-22(16)27-17/h9-11,14,20H,4-8,12-13H2,1-3H3/t20-/m0/s1
InChIKeyKYJXWXGCCVPRPE-FQEVSTJZSA-N
MW384.55 g/mol
LogP5.79
Rot. Bonds6

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

(1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene (PubChem CID 166932839) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene.

Molecular Properties

Compound Name(1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene
PubChem CID166932839
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene
SMILESCOc1cc2c(cc1N=O)[C@@H]1Cc3sc(CCCC(C)C)cc3CN1CC2
InChIInChI=1S/C22H28N2O2S/c1-14(2)5-4-6-17-9-16-13-24-8-7-15-10-21(26-3)19(23-25)11-18(15)20(24)12-22(16)27-17/h9-11,14,20H,4-8,12-13H2,1-3H3/t20-/m0/s1
InChIKeyKYJXWXGCCVPRPE-FQEVSTJZSA-N
XLogP5.79
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
CID 123619961
14-[(dimethylamino)methyl]-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
CID 123253556
(1S)-14-(2,2-dimethylpropyl)-5-methoxy-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
CID 118717797
(1S)-14-(2-hydroxyethyl)-5-methoxy-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol
CID 130387344
(1S)-14-[(dimethylamino)methyl]-5-methoxy-15-thia-10-azatetracyclo[8.8.0.02,7.012,16]octadeca-2,4,6,12(16),13-pentaen-4-ol
CID 130387387
(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;hydrochloride
CID 18913474
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;ethane
CID 143088515
(3S,11bR)-9,10-dimethoxy-2-methylidene-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine
CID 56933725
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
(2R,3R,11bS)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 46178297
(2R)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272863

Frequently Asked Questions

What is the IUPAC name of (1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene?
The IUPAC name of (1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene (CID 166932839) is (1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene.
What is the SMILES notation for (1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene?
The canonical SMILES for (1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene is COc1cc2c(cc1N=O)[C@@H]1Cc3sc(CCCC(C)C)cc3CN1CC2.
What is the InChIKey of (1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene?
The InChIKey is KYJXWXGCCVPRPE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-14(2)5-4-6-17-9-16-13-24-8-7-15-10-21(26-3)19(23-25)11-18(15)20(24)12-22(16)27-17/h9-11,14,20H,4-8,12-13H2,1-3H3/t20-/m0/s1.
What are the key properties of (1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene?
(1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene has a molecular weight of 384.55 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene is sourced from PubChem (CID 166932839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).