[18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate

C36H44N6O6 — CID 67540753

IUPAC[18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate
SMILESCCC1(OC(=O)CCN2CCN(C)CC2)C(=O)Cc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3
InChIInChI=1S/C36H44N6O6/c1-4-36(48-33(44)5-6-40-11-7-38(2)8-12-40)27-19-29-34-26(22-42(29)35(45)24(27)18-32(36)43)25(21-41-13-9-39(3)10-14-41)23-17-30-31(20-28(23)37-34)47-16-15-46-30/h17,19-20H,4-16,18,21-22H2,1-3H3
InChIKeyCREMCMBSNDOGIR-UHFFFAOYSA-N
MW656.78 g/mol
LogP1.86
Rot. Bonds7

About [18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate

[18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate (PubChem CID 67540753) has the molecular formula C36H44N6O6 and a molecular weight of 656.78 g/mol. Its IUPAC name is [18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Name[18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate
PubChem CID67540753
Molecular FormulaC36H44N6O6
Molecular Weight656.78 g/mol
Exact Mass656.33
IUPAC Name[18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate
SMILESCCC1(OC(=O)CCN2CCN(C)CC2)C(=O)Cc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3
InChIInChI=1S/C36H44N6O6/c1-4-36(48-33(44)5-6-40-11-7-38(2)8-12-40)27-19-29-34-26(22-42(29)35(45)24(27)18-32(36)43)25(21-41-13-9-39(3)10-14-41)23-17-30-31(20-28(23)37-34)47-16-15-46-30/h17,19-20H,4-16,18,21-22H2,1-3H3
InChIKeyCREMCMBSNDOGIR-UHFFFAOYSA-N
XLogP1.86
TPSA109.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate with MolForge

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Related Compounds

(18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione
CID 170724276
(17-ethyl-2-methyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-piperidin-1-ylpropanoate;hydrochloride
CID 67538973
(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride
CID 67540144
(5S)-14-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-5-ethyl-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 165141058
[5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-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-heptaen-5-yl] 3-aminopropanoate
CID 10230147
[(19S)-10,19-diethyl-7-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-19-yl] 4-oxohexanoate
CID 58387812
[(19S)-19-dodecanoyloxy-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(9),5,7,10,15(20)-heptaen-7-yl] dodecanoate
CID 11181807
(5S)-5-ethyl-5-hydroxy-14-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-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 165141065
[(19S)-10,19-diethyl-7-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-19-yl] hydrogen carbonate
CID 126663211
[5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-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-heptaen-5-yl] 2-(methylamino)acetate
CID 10143132
(5S)-5-ethyl-5-hydroxy-14-(2-piperidin-1-ylethyl)-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 146273932
[(19S)-19-ethyl-10-(hydroxymethyl)-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] 5-bromopentanoate
CID 58869994

Frequently Asked Questions

What is the IUPAC name of [18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate?
The IUPAC name of [18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate (CID 67540753) is [18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate.
What is the SMILES notation for [18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate?
The canonical SMILES for [18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate is CCC1(OC(=O)CCN2CCN(C)CC2)C(=O)Cc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3.
What is the InChIKey of [18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate?
The InChIKey is CREMCMBSNDOGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O6/c1-4-36(48-33(44)5-6-40-11-7-38(2)8-12-40)27-19-29-34-26(22-42(29)35(45)24(27)18-32(36)43)25(21-41-13-9-39(3)10-14-41)23-17-30-31(20-28(23)37-34)47-16-15-46-30/h17,19-20H,4-16,18,21-22H2,1-3H3.
What are the key properties of [18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate?
[18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate has a molecular weight of 656.78 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-19,22-dioxo-6,9-dioxa-13,23-diazahexacyclo[12.10.0.03,12.05,10.015,23.017,21]tetracosa-1,3,5(10),11,13,15,17(21)-heptaen-18-yl] 3-(4-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 67540753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).