[(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate

C28H30N4O6 — CID 164910052

IUPAC[(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate
SMILESCCc1cccc2c(OC(=O)N3CCN(C)CC3)c3c(nc12)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC
InChIInChI=1S/C28H30N4O6/c1-4-16-7-6-8-17-22(16)29-23-18(24(17)38-27(35)31-11-9-30(3)10-12-31)14-32-21(23)13-20-19(25(32)33)15-37-26(34)28(20,36)5-2/h6-8,13,36H,4-5,9-12,14-15H2,1-3H3/t28-/m0/s1
InChIKeyOKBNSDIJSSYWHG-NDEPHWFRSA-N
MW518.57 g/mol
LogP2.39
Rot. Bonds3

About [(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate

[(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 164910052) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is [(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate
PubChem CID164910052
Molecular FormulaC28H30N4O6
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Name[(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate
SMILESCCc1cccc2c(OC(=O)N3CCN(C)CC3)c3c(nc12)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC
InChIInChI=1S/C28H30N4O6/c1-4-16-7-6-8-17-22(16)29-23-18(24(17)38-27(35)31-11-9-30(3)10-12-31)14-32-21(23)13-20-19(25(32)33)15-37-26(34)28(20,36)5-2/h6-8,13,36H,4-5,9-12,14-15H2,1-3H3/t28-/m0/s1
InChIKeyOKBNSDIJSSYWHG-NDEPHWFRSA-N
XLogP2.39
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

[(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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate
CID 174296618
[(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate
CID 164910051
(19S)-19-ethyl-19-hydroxy-10-propanoyl-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 15406058
[(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),2,4(9),5,7,10,15(20)-heptaen-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate
CID 15594197
2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid
CID 174370008
[(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] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 15594211
5,14-diethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 54403838
(19S)-8-[1-(dimethylamino)ethyl]-5,19-diethyl-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 143527554
(19S)-19-ethyl-19-hydroxy-8-(trimethylsilylmethyl)-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 57253747
(19S)-19-ethyl-19-hydroxy-10-triethylsilyl-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 15481511
(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)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate
CID 46781527

Frequently Asked Questions

What is the IUPAC name of [(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate (CID 164910052) is [(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate is CCc1cccc2c(OC(=O)N3CCN(C)CC3)c3c(nc12)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC.
What is the InChIKey of [(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is OKBNSDIJSSYWHG-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-4-16-7-6-8-17-22(16)29-23-18(24(17)38-27(35)31-11-9-30(3)10-12-31)14-32-21(23)13-20-19(25(32)33)15-37-26(34)28(20,36)5-2/h6-8,13,36H,4-5,9-12,14-15H2,1-3H3/t28-/m0/s1.
What are the key properties of [(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate?
[(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 518.57 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-5,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 164910052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).