14-[[ethyl(methyl)amino]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

C22H23N3O4 — CID 118867373

IUPAC14-[[ethyl(methyl)amino]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
SMILESCCN(C)Cc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1CC=C3
InChIInChI=1S/C22H23N3O4/c1-4-24(2)11-12-10-16-13-6-5-7-15-19(14(13)8-9-17(16)25(12)3)23-21(27)18(20(15)26)22(28)29/h5-6,8-10H,4,7,11H2,1-3H3,(H,28,29)(H2,23,26,27)
InChIKeyDBNMELBUSRNMCQ-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.96
Rot. Bonds4

About 14-[[ethyl(methyl)amino]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

14-[[ethyl(methyl)amino]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 (PubChem CID 118867373) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 14-[[ethyl(methyl)amino]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.

Molecular Properties

Compound Name14-[[ethyl(methyl)amino]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
PubChem CID118867373
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name14-[[ethyl(methyl)amino]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
SMILESCCN(C)Cc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1CC=C3
InChIInChI=1S/C22H23N3O4/c1-4-24(2)11-12-10-16-13-6-5-7-15-19(14(13)8-9-17(16)25(12)3)23-21(27)18(20(15)26)22(28)29/h5-6,8-10H,4,7,11H2,1-3H3,(H,28,29)(H2,23,26,27)
InChIKeyDBNMELBUSRNMCQ-UHFFFAOYSA-N
XLogP2.96
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 14-[[ethyl(methyl)amino]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 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),5,9,12(16),13,17-heptaene-5-carboxylic acid;hydrochloride
CID 118867389
14-(ethylaminomethyl)-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
CID 118867377
6-hydroxy-15-methyl-4-oxo-14-(propylaminomethyl)-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
CID 118867402
14-[(tert-butylamino)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
CID 118867385
6-hydroxy-15-methyl-4-oxo-14-[(propan-2-ylamino)methyl]-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 118867391
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
6-hydroxy-14-methyl-15-(methylaminomethyl)-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,9,12,15,17-heptaene-5-carboxylic acid;hydrochloride
CID 71284939
6-hydroxy-16-methyl-15-[[(1-methylcyclopropyl)amino]methyl]-4-oxo-3,16-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2(7),5,13(17),14,18-hexaene-5-carboxylic acid;hydrochloride
CID 118867467
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
6-[2-(diethylaminomethyl)-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride
CID 118951030
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
(8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-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 118889095

Frequently Asked Questions

What is the IUPAC name of 14-[[ethyl(methyl)amino]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?
The IUPAC name of 14-[[ethyl(methyl)amino]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 (CID 118867373) is 14-[[ethyl(methyl)amino]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.
What is the SMILES notation for 14-[[ethyl(methyl)amino]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?
The canonical SMILES for 14-[[ethyl(methyl)amino]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 is CCN(C)Cc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1CC=C3.
What is the InChIKey of 14-[[ethyl(methyl)amino]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?
The InChIKey is DBNMELBUSRNMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-24(2)11-12-10-16-13-6-5-7-15-19(14(13)8-9-17(16)25(12)3)23-21(27)18(20(15)26)22(28)29/h5-6,8-10H,4,7,11H2,1-3H3,(H,28,29)(H2,23,26,27).
What are the key properties of 14-[[ethyl(methyl)amino]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?
14-[[ethyl(methyl)amino]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 has a molecular weight of 393.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[ethyl(methyl)amino]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 is sourced from PubChem (CID 118867373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).