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

C22H24ClN3O4 — CID 118867391

IUPAC6-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
SMILESCC(C)NCc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1CC=C3.Cl
InChIInChI=1S/C22H23N3O4.ClH/c1-11(2)23-10-12-9-16-13-5-4-6-15-19(14(13)7-8-17(16)25(12)3)24-21(27)18(20(15)26)22(28)29;/h4-5,7-9,11,23H,6,10H2,1-3H3,(H,28,29)(H2,24,26,27);1H
InChIKeyYECXGQJTZGESOF-UHFFFAOYSA-N
MW429.90 g/mol
LogP3.43
Rot. Bonds4

About 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

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 (PubChem CID 118867391) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID118867391
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name6-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
SMILESCC(C)NCc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1CC=C3.Cl
InChIInChI=1S/C22H23N3O4.ClH/c1-11(2)23-10-12-9-16-13-5-4-6-15-19(14(13)7-8-17(16)25(12)3)24-21(27)18(20(15)26)22(28)29;/h4-5,7-9,11,23H,6,10H2,1-3H3,(H,28,29)(H2,24,26,27);1H
InChIKeyYECXGQJTZGESOF-UHFFFAOYSA-N
XLogP3.43
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 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-(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-[(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-[[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
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
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-[(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
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
9-[(cyclobutylamino)methyl]-4-hydroxy-8-methyl-2-oxo-5,6-dihydro-1H-indolo[6,5-h]quinoline-3-carboxylic acid;hydrochloride
CID 118865373

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NCc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1CC=C3.Cl.
What is the InChIKey of 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?
The InChIKey is YECXGQJTZGESOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4.ClH/c1-11(2)23-10-12-9-16-13-5-4-6-15-19(14(13)7-8-17(16)25(12)3)24-21(27)18(20(15)26)22(28)29;/h4-5,7-9,11,23H,6,10H2,1-3H3,(H,28,29)(H2,24,26,27);1H.
What are the key properties of 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?
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 has a molecular weight of 429.90 g/mol, XLogP of 3.43, 4 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-[(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 is sourced from PubChem (CID 118867391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).