(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

C30H32ClN3O6 — CID 67538973

IUPAC(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
SMILESCCC1(OC(=O)CCN2CCCCC2)C(=O)Cc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C)OCO3.Cl
InChIInChI=1S/C30H31N3O6.ClH/c1-3-30(39-27(35)7-10-32-8-5-4-6-9-32)21-13-23-28-20(15-33(23)29(36)19(21)12-26(30)34)17(2)18-11-24-25(38-16-37-24)14-22(18)31-28;/h11,13-14H,3-10,12,15-16H2,1-2H3;1H
InChIKeyRJGDCYPWBPBJBC-UHFFFAOYSA-N
MW566.05 g/mol
LogP4.03
Rot. Bonds5

About (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

(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 (PubChem CID 67538973) has the molecular formula C30H32ClN3O6 and a molecular weight of 566.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67538973
Molecular FormulaC30H32ClN3O6
Molecular Weight566.05 g/mol
Exact Mass565.20
IUPAC Name(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
SMILESCCC1(OC(=O)CCN2CCCCC2)C(=O)Cc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C)OCO3.Cl
InChIInChI=1S/C30H31N3O6.ClH/c1-3-30(39-27(35)7-10-32-8-5-4-6-9-32)21-13-23-28-20(15-33(23)29(36)19(21)12-26(30)34)17(2)18-11-24-25(38-16-37-24)14-22(18)31-28;/h11,13-14H,3-10,12,15-16H2,1-2H3;1H
InChIKeyRJGDCYPWBPBJBC-UHFFFAOYSA-N
XLogP4.03
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.05
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
[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
5-ethyl-5-hydroxy-14-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 19608474
(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
(5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl) 2-aminoacetate;hydrochloride
CID 45261084
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
(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
(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
[(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
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(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)propanoic acid
CID 68808749
(5S)-5-ethyl-5-hydroxy-14-propan-2-yl-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 139571743

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1(OC(=O)CCN2CCCCC2)C(=O)Cc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C)OCO3.Cl.
What is the InChIKey of (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?
The InChIKey is RJGDCYPWBPBJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6.ClH/c1-3-30(39-27(35)7-10-32-8-5-4-6-9-32)21-13-23-28-20(15-33(23)29(36)19(21)12-26(30)34)17(2)18-11-24-25(38-16-37-24)14-22(18)31-28;/h11,13-14H,3-10,12,15-16H2,1-2H3;1H.
What are the key properties of (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?
(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 has a molecular weight of 566.05 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67538973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).