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

C22H23N3O4 — CID 118867402

IUPAC6-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
SMILESCCCNCc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1CC=C3
InChIInChI=1S/C22H23N3O4/c1-3-9-23-11-12-10-16-13-5-4-6-15-19(14(13)7-8-17(16)25(12)2)24-21(27)18(20(15)26)22(28)29/h4-5,7-8,10,23H,3,6,9,11H2,1-2H3,(H,28,29)(H2,24,26,27)
InChIKeyPENBQJBXQCJCPU-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.01
Rot. Bonds5

About 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

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 (PubChem CID 118867402) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID118867402
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name6-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
SMILESCCCNCc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1CC=C3
InChIInChI=1S/C22H23N3O4/c1-3-9-23-11-12-10-16-13-5-4-6-15-19(14(13)7-8-17(16)25(12)2)24-21(27)18(20(15)26)22(28)29/h4-5,7-8,10,23H,3,6,9,11H2,1-2H3,(H,28,29)(H2,24,26,27)
InChIKeyPENBQJBXQCJCPU-UHFFFAOYSA-N
XLogP3.01
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-[[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
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
(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
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
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-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-(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
15-[(heptylamino)methyl]-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;hydrochloride
CID 71285297
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCNCc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1CC=C3.
What is the InChIKey of 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?
The InChIKey is PENBQJBXQCJCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-9-23-11-12-10-16-13-5-4-6-15-19(14(13)7-8-17(16)25(12)2)24-21(27)18(20(15)26)22(28)29/h4-5,7-8,10,23H,3,6,9,11H2,1-2H3,(H,28,29)(H2,24,26,27).
What are the key properties of 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?
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 has a molecular weight of 393.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118867402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).