15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid

C20H21N3O4S — CID 118865198

IUPAC15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
SMILESCN(C)Cc1cc2cc3c(cc2n1C)SCCc1c-3[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C20H21N3O4S/c1-22(2)9-11-6-10-7-13-15(8-14(10)23(11)3)28-5-4-12-17(13)21-19(25)16(18(12)24)20(26)27/h6-8H,4-5,9H2,1-3H3,(H,26,27)(H2,21,24,25)
InChIKeyUUKHBEHKFMOJJR-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.65
Rot. Bonds3

About 15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid

15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid (PubChem CID 118865198) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
PubChem CID118865198
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
SMILESCN(C)Cc1cc2cc3c(cc2n1C)SCCc1c-3[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C20H21N3O4S/c1-22(2)9-11-6-10-7-13-15(8-14(10)23(11)3)28-5-4-12-17(13)21-19(25)16(18(12)24)20(26)27/h6-8H,4-5,9H2,1-3H3,(H,26,27)(H2,21,24,25)
InChIKeyUUKHBEHKFMOJJR-UHFFFAOYSA-N
XLogP2.65
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid with MolForge

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Related Compounds

14-[(dimethylamino)methyl]-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid
CID 91933850
5-cyclopropyl-6-[2-[(dimethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71285334
15-[(tert-butylamino)methyl]-14-methyl-4-oxo-6-(2,2,2-trifluoroacetyl)oxy-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
CID 118865183
14-[(dimethylamino)methyl]-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,9,12(16),13,17-heptaene-5-carboxylic acid;hydrochloride
CID 118867389
6-[2-[(dimethylamino)methyl]-1-methylindol-5-yl]-5-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride
CID 118950983
15-(ethylaminomethyl)-6-hydroxy-14-methyl-4-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;hydrochloride
CID 71285380
6-hydroxy-14-methyl-15-[(2-methylpropylamino)methyl]-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
CID 71285223
9-[(cyclobutylamino)methyl]-4-hydroxy-8-methyl-2-oxo-5,6-dihydro-1H-indolo[6,5-h]quinoline-3-carboxylic acid;hydrochloride
CID 118865373
6-hydroxy-14-methyl-4-oxo-15-[(prop-2-enylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
CID 89426800
6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride
CID 89423081
15-(butylaminomethyl)-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
CID 71284911
6-hydroxy-15-methyl-16-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-11-oxa-3,15-diazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid
CID 118865315

Frequently Asked Questions

What is the IUPAC name of 15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
The IUPAC name of 15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid (CID 118865198) is 15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid.
What is the SMILES notation for 15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
The canonical SMILES for 15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid is CN(C)Cc1cc2cc3c(cc2n1C)SCCc1c-3[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
The InChIKey is UUKHBEHKFMOJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-22(2)9-11-6-10-7-13-15(8-14(10)23(11)3)28-5-4-12-17(13)21-19(25)16(18(12)24)20(26)27/h6-8H,4-5,9H2,1-3H3,(H,26,27)(H2,21,24,25).
What are the key properties of 15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(dimethylamino)methyl]-6-hydroxy-14-methyl-4-oxo-10-thia-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid is sourced from PubChem (CID 118865198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).