(4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

C19H23N4O3S+ — CID 135831161

IUPAC(4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCC[C@@]1(C)Cc2c(c(N3CCOCC3)[nH+]c3sc4c(=O)[nH]cnc4c23)CO1
InChIInChI=1S/C19H22N4O3S/c1-3-19(2)8-11-12(9-26-19)16(23-4-6-25-7-5-23)22-18-13(11)14-15(27-18)17(24)21-10-20-14/h10H,3-9H2,1-2H3,(H,20,21,24)/p+1/t19-/m0/s1
InChIKeyIRXSIBLJBNTOAF-IBGZPJMESA-O
MW387.49 g/mol
LogP2.03
Rot. Bonds2

About (4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

(4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (PubChem CID 135831161) has the molecular formula C19H23N4O3S+ and a molecular weight of 387.49 g/mol. Its IUPAC name is (4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name(4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
PubChem CID135831161
Molecular FormulaC19H23N4O3S+
Molecular Weight387.49 g/mol
Exact Mass387.15
IUPAC Name(4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCC[C@@]1(C)Cc2c(c(N3CCOCC3)[nH+]c3sc4c(=O)[nH]cnc4c23)CO1
InChIInChI=1S/C19H22N4O3S/c1-3-19(2)8-11-12(9-26-19)16(23-4-6-25-7-5-23)22-18-13(11)14-15(27-18)17(24)21-10-20-14/h10H,3-9H2,1-2H3,(H,20,21,24)/p+1/t19-/m0/s1
InChIKeyIRXSIBLJBNTOAF-IBGZPJMESA-O
XLogP2.03
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The IUPAC name of (4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (CID 135831161) is (4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.
What is the SMILES notation for (4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The canonical SMILES for (4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is CC[C@@]1(C)Cc2c(c(N3CCOCC3)[nH+]c3sc4c(=O)[nH]cnc4c23)CO1.
What is the InChIKey of (4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The InChIKey is IRXSIBLJBNTOAF-IBGZPJMESA-O. The full InChI is InChI=1S/C19H22N4O3S/c1-3-19(2)8-11-12(9-26-19)16(23-4-6-25-7-5-23)22-18-13(11)14-15(27-18)17(24)21-10-20-14/h10H,3-9H2,1-2H3,(H,20,21,24)/p+1/t19-/m0/s1.
What are the key properties of (4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
(4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one has a molecular weight of 387.49 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-4-methyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is sourced from PubChem (CID 135831161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).