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

C26H34ClN3O4 — CID 71285297

IUPAC15-[(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
SMILESCCCCCCCNCc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O.Cl
InChIInChI=1S/C26H33N3O4.ClH/c1-3-4-5-6-7-11-27-15-18-12-17-13-20-16(14-21(17)29(18)2)9-8-10-19-23(20)28-25(31)22(24(19)30)26(32)33;/h12-14,27H,3-11,15H2,1-2H3,(H,32,33)(H2,28,30,31);1H
InChIKeyAABKVWKKJRGDQW-UHFFFAOYSA-N
MW488.03 g/mol
LogP4.91
Rot. Bonds9

About 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

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 (PubChem CID 71285297) has the molecular formula C26H34ClN3O4 and a molecular weight of 488.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-[(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
PubChem CID71285297
Molecular FormulaC26H34ClN3O4
Molecular Weight488.03 g/mol
Exact Mass487.22
IUPAC Name15-[(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
SMILESCCCCCCCNCc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O.Cl
InChIInChI=1S/C26H33N3O4.ClH/c1-3-4-5-6-7-11-27-15-18-12-17-13-20-16(14-21(17)29(18)2)9-8-10-19-23(20)28-25(31)22(24(19)30)26(32)33;/h12-14,27H,3-11,15H2,1-2H3,(H,32,33)(H2,28,30,31);1H
InChIKeyAABKVWKKJRGDQW-UHFFFAOYSA-N
XLogP4.91
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
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-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
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
5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 71284753
[6-hydroxy-15-methyl-16-(methylaminomethyl)-4-oxo-3,15-diazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaen-5-yl] hydrogen carbonate;hydrochloride
CID 126686037
[6-hydroxy-14-methyl-15-[[(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;dihydrochloride
CID 126686057
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;hydrochloride
CID 118865338
6-hydroxy-14-methyl-4-oxo-15-(pyrrolidin-1-ylmethyl)-9-oxa-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 118865366
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCNCc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O.Cl.
What is the InChIKey of 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?
The InChIKey is AABKVWKKJRGDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4.ClH/c1-3-4-5-6-7-11-27-15-18-12-17-13-20-16(14-21(17)29(18)2)9-8-10-19-23(20)28-25(31)22(24(19)30)26(32)33;/h12-14,27H,3-11,15H2,1-2H3,(H,32,33)(H2,28,30,31);1H.
What are the key properties of 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?
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 has a molecular weight of 488.03 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71285297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).