[(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate

C29H30N4O6 — CID 163807373

IUPAC[(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
SMILESCC[C@@]1(OC(=O)CCC(=O)N2CCN(C)CC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C29H30N4O6/c1-3-29(39-25(35)9-8-24(34)32-12-10-31(2)11-13-32)21-15-23-26-19(14-18-6-4-5-7-22(18)30-26)16-33(23)27(36)20(21)17-38-28(29)37/h4-7,14-15H,3,8-13,16-17H2,1-2H3/t29-/m0/s1
InChIKeyNKEODVJUMVBNSR-LJAQVGFWSA-N
MW530.58 g/mol
LogP2.18
Rot. Bonds5

About [(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate

[(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate (PubChem CID 163807373) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is [(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
PubChem CID163807373
Molecular FormulaC29H30N4O6
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name[(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
SMILESCC[C@@]1(OC(=O)CCC(=O)N2CCN(C)CC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C29H30N4O6/c1-3-29(39-25(35)9-8-24(34)32-12-10-31(2)11-13-32)21-15-23-26-19(14-18-6-4-5-7-22(18)30-26)16-33(23)27(36)20(21)17-38-28(29)37/h4-7,14-15H,3,8-13,16-17H2,1-2H3/t29-/m0/s1
InChIKeyNKEODVJUMVBNSR-LJAQVGFWSA-N
XLogP2.18
TPSA111.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate with MolForge

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Related Compounds

[(19S)-19-ethyl-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] 4-bromobutanoate
CID 16662974
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(19-ethyl-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) butanedioate
CID 175355301
[(19S)-19-ethyl-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] 2-[2-[2-[[(19S)-19-ethyl-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]oxy]-2-oxoethoxy]ethoxy]acetate
CID 10463223
[(19S)-19-ethyl-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] 2-piperazin-1-ylacetate;hydrochloride
CID 54604663
[(19S)-19-ethyl-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] 2-acetamidoacetate
CID 11719289
[(19S)-19-ethyl-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] 2-piperazin-4-ium-1-ylacetate chloride
CID 5458889
(19-ethyl-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) (2S)-2-aminopropanoate
CID 174382040
19-[(Z)-but-2-en-2-yl]oxy-19-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 155711087
[(19S)-19-ethyl-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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69412201
19-aminooxy-19-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 15663441
(19S)-19-aminooxy-19-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 70322366
[(19S)-19-ethyl-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] (2R)-2-methylbutanoate
CID 71197661

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
The IUPAC name of [(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate (CID 163807373) is [(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate.
What is the SMILES notation for [(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
The canonical SMILES for [(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate is CC[C@@]1(OC(=O)CCC(=O)N2CCN(C)CC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.
What is the InChIKey of [(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
The InChIKey is NKEODVJUMVBNSR-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-3-29(39-25(35)9-8-24(34)32-12-10-31(2)11-13-32)21-15-23-26-19(14-18-6-4-5-7-22(18)30-26)16-33(23)27(36)20(21)17-38-28(29)37/h4-7,14-15H,3,8-13,16-17H2,1-2H3/t29-/m0/s1.
What are the key properties of [(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate?
[(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate has a molecular weight of 530.58 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-19-ethyl-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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 163807373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).