[14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride

C22H26ClN3O4 — CID 126686080

IUPAC[14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride
SMILESCC(C)NCc1cc2cc3c(cc2n1C)CCCc1cc(OC(=O)O)c(=O)[nH]c1-3.Cl
InChIInChI=1S/C22H25N3O4.ClH/c1-12(2)23-11-16-7-15-8-17-13(9-18(15)25(16)3)5-4-6-14-10-19(29-22(27)28)21(26)24-20(14)17;/h7-10,12,23H,4-6,11H2,1-3H3,(H,24,26)(H,27,28);1H
InChIKeyXEVVVXTTYKDGDJ-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.00
Rot. Bonds4

About [14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride

[14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride (PubChem CID 126686080) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is [14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride.

Molecular Properties

Compound Name[14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride
PubChem CID126686080
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Name[14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride
SMILESCC(C)NCc1cc2cc3c(cc2n1C)CCCc1cc(OC(=O)O)c(=O)[nH]c1-3.Cl
InChIInChI=1S/C22H25N3O4.ClH/c1-12(2)23-11-16-7-15-8-17-13(9-18(15)25(16)3)5-4-6-14-10-19(29-22(27)28)21(26)24-20(14)17;/h7-10,12,23H,4-6,11H2,1-3H3,(H,24,26)(H,27,28);1H
InChIKeyXEVVVXTTYKDGDJ-UHFFFAOYSA-N
XLogP4.00
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride with MolForge

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Related Compounds

15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride
CID 71282111
[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
15-[(tert-butylamino)methyl]-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 71285312
[6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate
CID 126686142
[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-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
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
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
[15-(ethylaminomethyl)-6-hydroxy-8,14-dimethyl-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
CID 126686008
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-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-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
CID 126686237
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

Frequently Asked Questions

What is the IUPAC name of [14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride?
The IUPAC name of [14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride (CID 126686080) is [14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride.
What is the SMILES notation for [14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride?
The canonical SMILES for [14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride is CC(C)NCc1cc2cc3c(cc2n1C)CCCc1cc(OC(=O)O)c(=O)[nH]c1-3.Cl.
What is the InChIKey of [14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride?
The InChIKey is XEVVVXTTYKDGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4.ClH/c1-12(2)23-11-16-7-15-8-17-13(9-18(15)25(16)3)5-4-6-14-10-19(29-22(27)28)21(26)24-20(14)17;/h7-10,12,23H,4-6,11H2,1-3H3,(H,24,26)(H,27,28);1H.
What are the key properties of [14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride?
[14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride has a molecular weight of 431.92 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride is sourced from PubChem (CID 126686080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).