(19S)-10-(aminomethyl)-19-methoxy-19-methyl-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

C21H19N3O4 — CID 70367778

IUPAC(19S)-10-(aminomethyl)-19-methoxy-19-methyl-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
SMILESCO[C@]1(C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CN
InChIInChI=1S/C21H19N3O4/c1-21(27-2)15-7-17-18-13(9-24(17)19(25)14(15)10-28-20(21)26)12(8-22)11-5-3-4-6-16(11)23-18/h3-7H,8-10,22H2,1-2H3/t21-/m0/s1
InChIKeyQLYBYJKPLWDSSL-NRFANRHFSA-N
MW377.40 g/mol
LogP1.80
Rot. Bonds2

About (19S)-10-(aminomethyl)-19-methoxy-19-methyl-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

(19S)-10-(aminomethyl)-19-methoxy-19-methyl-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 (PubChem CID 70367778) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is (19S)-10-(aminomethyl)-19-methoxy-19-methyl-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.

Molecular Properties

Compound Name(19S)-10-(aminomethyl)-19-methoxy-19-methyl-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
PubChem CID70367778
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name(19S)-10-(aminomethyl)-19-methoxy-19-methyl-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
SMILESCO[C@]1(C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CN
InChIInChI=1S/C21H19N3O4/c1-21(27-2)15-7-17-18-13(9-24(17)19(25)14(15)10-28-20(21)26)12(8-22)11-5-3-4-6-16(11)23-18/h3-7H,8-10,22H2,1-2H3/t21-/m0/s1
InChIKeyQLYBYJKPLWDSSL-NRFANRHFSA-N
XLogP1.80
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (19S)-10-(aminomethyl)-19-methoxy-19-methyl-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 with MolForge

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Related Compounds

ethane;(19S)-19-methoxy-19-methyl-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 168986578
(19S)-19-ethyl-19-hydroxy-10-(3-methoxypropyl)-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 171408325
(19S)-10-benzyl-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 13192383
[(19S)-10-ethyl-7-hydroxy-19-methyl-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-19-yl] methyl carbonate
CID 163542628
[(19R)-10,19-diethyl-14,18-dioxo-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-19-yl] acetate
CID 167261096
(19S)-10,19-diethyl-7-hydroxy-19-methyl-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 166974475
(19S)-10-(butoxymethyl)-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 13100795
(7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione
CID 170214645
(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-10-(5-hydroxypentyl)-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 53378522
(19S)-19-ethyl-19-hydroxy-10-(1,1,2,2-tetradeuterio-2-trimethylsilylethyl)-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 66575688
(19S)-19-ethyl-19-hydroxy-10-[2-(methylamino)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 155444695

Frequently Asked Questions

What is the IUPAC name of (19S)-10-(aminomethyl)-19-methoxy-19-methyl-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?
The IUPAC name of (19S)-10-(aminomethyl)-19-methoxy-19-methyl-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 70367778) is (19S)-10-(aminomethyl)-19-methoxy-19-methyl-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.
What is the SMILES notation for (19S)-10-(aminomethyl)-19-methoxy-19-methyl-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?
The canonical SMILES for (19S)-10-(aminomethyl)-19-methoxy-19-methyl-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 is CO[C@]1(C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CN.
What is the InChIKey of (19S)-10-(aminomethyl)-19-methoxy-19-methyl-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?
The InChIKey is QLYBYJKPLWDSSL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-21(27-2)15-7-17-18-13(9-24(17)19(25)14(15)10-28-20(21)26)12(8-22)11-5-3-4-6-16(11)23-18/h3-7H,8-10,22H2,1-2H3/t21-/m0/s1.
What are the key properties of (19S)-10-(aminomethyl)-19-methoxy-19-methyl-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?
(19S)-10-(aminomethyl)-19-methoxy-19-methyl-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 has a molecular weight of 377.40 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-10-(aminomethyl)-19-methoxy-19-methyl-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 is sourced from PubChem (CID 70367778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).