N'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride

C23H23ClN4O4 — CID 45259269

IUPACN'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(/N=C/N(C)C)ccc3nc2-1.Cl
InChIInChI=1S/C23H22N4O4.ClH/c1-4-23(30)17-9-19-20-14(10-27(19)21(28)16(17)11-31-22(23)29)7-13-8-15(24-12-26(2)3)5-6-18(13)25-20;/h5-9,12,30H,4,10-11H2,1-3H3;1H/b24-12+;/t23-;/m0./s1
InChIKeyUEBLLGDQRHYTTI-IOHIHQJMSA-N
MW454.91 g/mol
LogP2.72
Rot. Bonds3

About N'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride

N'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride (PubChem CID 45259269) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is N'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride.

Molecular Properties

Compound NameN'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride
PubChem CID45259269
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC NameN'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(/N=C/N(C)C)ccc3nc2-1.Cl
InChIInChI=1S/C23H22N4O4.ClH/c1-4-23(30)17-9-19-20-14(10-27(19)21(28)16(17)11-31-22(23)29)7-13-8-15(24-12-26(2)3)5-6-18(13)25-20;/h5-9,12,30H,4,10-11H2,1-3H3;1H/b24-12+;/t23-;/m0./s1
InChIKeyUEBLLGDQRHYTTI-IOHIHQJMSA-N
XLogP2.72
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride with MolForge

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Related Compounds

7,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;hydrochloride
CID 174832043
(19R)-19-ethyl-19-hydroxy-7-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 54760209
ethane;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;sulfanol
CID 143616490
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] hydrogen carbonate
CID 170426266
(19S)-19-ethyl-19-hydroxy-7-nonyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 57461918
(19S)-19-ethyl-19-hydroxy-7-(3-oxobutyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 56980976
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;propanoic acid
CID 67096558
7-[(dimethylamino)methyl]-19-ethyl-8,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 135939737
(19S)-7-(3-chlorophenyl)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 54582973
(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate
CID 14680462
18-ethyl-18-hydroxy-16-oxa-7-thia-3,12-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),5,9,14(19)-hexaene-13,17-dione
CID 15077099
(19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 54585876

Frequently Asked Questions

What is the IUPAC name of N'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride?
The IUPAC name of N'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride (CID 45259269) is N'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride.
What is the SMILES notation for N'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride?
The canonical SMILES for N'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(/N=C/N(C)C)ccc3nc2-1.Cl.
What is the InChIKey of N'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride?
The InChIKey is UEBLLGDQRHYTTI-IOHIHQJMSA-N. The full InChI is InChI=1S/C23H22N4O4.ClH/c1-4-23(30)17-9-19-20-14(10-27(19)21(28)16(17)11-31-22(23)29)7-13-8-15(24-12-26(2)3)5-6-18(13)25-20;/h5-9,12,30H,4,10-11H2,1-3H3;1H/b24-12+;/t23-;/m0./s1.
What are the key properties of N'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride?
N'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride has a molecular weight of 454.91 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride is sourced from PubChem (CID 45259269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).