6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride

C21H24ClN3O4 — CID 121458148

IUPAC6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride
SMILESCNCCCn1c2c(c3ccccc31)-c1[nH]c(=O)c(C(=O)O)c(O)c1CCC2.Cl
InChIInChI=1S/C21H23N3O4.ClH/c1-22-10-5-11-24-14-8-3-2-6-12(14)16-15(24)9-4-7-13-18(16)23-20(26)17(19(13)25)21(27)28;/h2-3,6,8,22H,4-5,7,9-11H2,1H3,(H,27,28)(H2,23,25,26);1H
InChIKeyRPMRBZJVXPBKGN-UHFFFAOYSA-N
MW417.89 g/mol
LogP2.92
Rot. Bonds5

About 6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride

6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride (PubChem CID 121458148) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride
PubChem CID121458148
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride
SMILESCNCCCn1c2c(c3ccccc31)-c1[nH]c(=O)c(C(=O)O)c(O)c1CCC2.Cl
InChIInChI=1S/C21H23N3O4.ClH/c1-22-10-5-11-24-14-8-3-2-6-12(14)16-15(24)9-4-7-13-18(16)23-20(26)17(19(13)25)21(27)28;/h2-3,6,8,22H,4-5,7,9-11H2,1H3,(H,27,28)(H2,23,25,26);1H
InChIKeyRPMRBZJVXPBKGN-UHFFFAOYSA-N
XLogP2.92
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride?
The IUPAC name of 6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride (CID 121458148) is 6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride?
The canonical SMILES for 6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride is CNCCCn1c2c(c3ccccc31)-c1[nH]c(=O)c(C(=O)O)c(O)c1CCC2.Cl.
What is the InChIKey of 6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride?
The InChIKey is RPMRBZJVXPBKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4.ClH/c1-22-10-5-11-24-14-8-3-2-6-12(14)16-15(24)9-4-7-13-18(16)23-20(26)17(19(13)25)21(27)28;/h2-3,6,8,22H,4-5,7,9-11H2,1H3,(H,27,28)(H2,23,25,26);1H.
What are the key properties of 6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride?
6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride has a molecular weight of 417.89 g/mol, XLogP of 2.92, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-12-[3-(methylamino)propyl]-4-oxo-3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 121458148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).