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

C21H22ClN3O4 — CID 118867389

IUPAC14-[(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
SMILESCN(C)Cc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1CC=C3.Cl
InChIInChI=1S/C21H21N3O4.ClH/c1-23(2)10-11-9-15-12-5-4-6-14-18(13(12)7-8-16(15)24(11)3)22-20(26)17(19(14)25)21(27)28;/h4-5,7-9H,6,10H2,1-3H3,(H,27,28)(H2,22,25,26);1H
InChIKeyXILCXGAPDRBYIE-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.99
Rot. Bonds3

About 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

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 (PubChem CID 118867389) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[(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
PubChem CID118867389
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name14-[(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
SMILESCN(C)Cc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1CC=C3.Cl
InChIInChI=1S/C21H21N3O4.ClH/c1-23(2)10-11-9-15-12-5-4-6-14-18(13(12)7-8-16(15)24(11)3)22-20(26)17(19(14)25)21(27)28;/h4-5,7-9H,6,10H2,1-3H3,(H,27,28)(H2,22,25,26);1H
InChIKeyXILCXGAPDRBYIE-UHFFFAOYSA-N
XLogP2.99
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)Cc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1CC=C3.Cl.
What is the InChIKey of 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?
The InChIKey is XILCXGAPDRBYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4.ClH/c1-23(2)10-11-9-15-12-5-4-6-14-18(13(12)7-8-16(15)24(11)3)22-20(26)17(19(14)25)21(27)28;/h4-5,7-9H,6,10H2,1-3H3,(H,27,28)(H2,22,25,26);1H.
What are the key properties of 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?
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 has a molecular weight of 415.88 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118867389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).