10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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

C25H26N4O4 — CID 174371629

IUPAC10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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
SMILES[H]/N=C/c1ccc2nc3c(c(CCN(C)C)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC
InChIInChI=1S/C25H26N4O4/c1-4-25(32)19-10-21-22-17(12-29(21)23(30)18(19)13-33-24(25)31)15(7-8-28(2)3)16-9-14(11-26)5-6-20(16)27-22/h5-6,9-11,26,32H,4,7-8,12-13H2,1-3H3/b26-11+
InChIKeyCSFGSRSODNSUNX-KBKYJPHKSA-N
MW446.51 g/mol
LogP2.18
Rot. Bonds5

About 10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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

10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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 (PubChem CID 174371629) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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.

Molecular Properties

Compound Name10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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
PubChem CID174371629
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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
SMILES[H]/N=C/c1ccc2nc3c(c(CCN(C)C)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC
InChIInChI=1S/C25H26N4O4/c1-4-25(32)19-10-21-22-17(12-29(21)23(30)18(19)13-33-24(25)31)15(7-8-28(2)3)16-9-14(11-26)5-6-20(16)27-22/h5-6,9-11,26,32H,4,7-8,12-13H2,1-3H3/b26-11+
InChIKeyCSFGSRSODNSUNX-KBKYJPHKSA-N
XLogP2.18
TPSA108.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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 with MolForge

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Related Compounds

(19S)-10-[2-(dimethylamino)ethyl]-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
CID 170067970
(19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-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 87325434
(19S)-8-[2-(dimethylamino)ethyl]-19-ethyl-7,19-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 67767936
10-(2-chlorophenyl)-19-ethyl-19-hydroxy-7-methanimidoyl-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 174490981
(19S)-7-bromo-10-butyl-19-ethyl-19-hydroxy-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 57310373
(19R)-19-ethyl-19-hydroxy-10-[2-[methyl(propan-2-yl)amino]ethyl]-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
CID 174243696
19-ethyl-7,19-dihydroxy-10-(2-trimethylsilylethyl)-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 20730259
(19S)-10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-18-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 170067493
3-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl]prop-2-enamide
CID 57049426
(19S)-10,19-diethyl-19-hydroxy-7-methoxy-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 11133259
O-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-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)-heptaen-7-yl]] N,N-dimethylcarbamothioate
CID 25266353
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl]boronic acid
CID 77107945

Frequently Asked Questions

What is the IUPAC name of 10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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?
The IUPAC name of 10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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 174371629) is 10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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.
What is the SMILES notation for 10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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?
The canonical SMILES for 10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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 is [H]/N=C/c1ccc2nc3c(c(CCN(C)C)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC.
What is the InChIKey of 10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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?
The InChIKey is CSFGSRSODNSUNX-KBKYJPHKSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-4-25(32)19-10-21-22-17(12-29(21)23(30)18(19)13-33-24(25)31)15(7-8-28(2)3)16-9-14(11-26)5-6-20(16)27-22/h5-6,9-11,26,32H,4,7-8,12-13H2,1-3H3/b26-11+.
What are the key properties of 10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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?
10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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 has a molecular weight of 446.51 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-7-methanimidoyl-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 is sourced from PubChem (CID 174371629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).