(11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one

C30H38N8O2 — CID 155444952

IUPAC(11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
SMILESCC[C@@H]1CCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)Nc2nc3ccc(N4CCN(C)CC4)cc3n2C1
InChIInChI=1S/C30H38N8O2/c1-5-21-7-6-14-40-29-24(18-31-36(29)4)26-16-22(15-20(2)32-26)28(39)34-30-33-25-9-8-23(17-27(25)38(30)19-21)37-12-10-35(3)11-13-37/h8-9,15-18,21H,5-7,10-14,19H2,1-4H3,(H,33,34,39)/t21-/m1/s1
InChIKeyNJSPCYUOZDBITG-OAQYLSRUSA-N
MW542.69 g/mol
LogP4.34
Rot. Bonds2

About (11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one

(11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one (PubChem CID 155444952) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is (11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one.

Molecular Properties

Compound Name(11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
PubChem CID155444952
Molecular FormulaC30H38N8O2
Molecular Weight542.69 g/mol
Exact Mass542.31
IUPAC Name(11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
SMILESCC[C@@H]1CCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)Nc2nc3ccc(N4CCN(C)CC4)cc3n2C1
InChIInChI=1S/C30H38N8O2/c1-5-21-7-6-14-40-29-24(18-31-36(29)4)26-16-22(15-20(2)32-26)28(39)34-30-33-25-9-8-23(17-27(25)38(30)19-21)37-12-10-35(3)11-13-37/h8-9,15-18,21H,5-7,10-14,19H2,1-4H3,(H,33,34,39)/t21-/m1/s1
InChIKeyNJSPCYUOZDBITG-OAQYLSRUSA-N
XLogP4.34
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.69
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one with MolForge

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Related Compounds

(11R)-5,11,26-trimethyl-16-(4-oxopiperidin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
CID 170185638
(11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
CID 139600318
(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaene-16-carbaldehyde
CID 170185319
(11S)-11-cyclopropyl-16-[4-(dimethylamino)but-1-enyl]-5,26-dimethyl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
CID 175680462
(11R)-17-(methoxymethyl)-5,11,26-trimethyl-16-propan-2-yl-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
CID 170184616
(3R)-3-[4-[4-[(2R,5R)-2,5-dimethyl-4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperazin-1-yl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
CID 170185180
3-[3-oxo-6-[(3S)-3-[[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170184960
(3R)-3-[2,6-difluoro-4-[1-[1-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperidine-4-carbonyl]azetidin-3-yl]oxyphenyl]piperidine-2,6-dione
CID 170185184
3-[6-[4-[[4-[(9S,12R)-5,27-dimethyl-24-oxo-7-oxa-4,5,14,21,23,28-hexazahexacyclo[23.3.1.19,12.02,6.014,22.015,20]triaconta-1(28),2(6),3,15(20),16,18,21,25(29),26-nonaen-17-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176725298
(3R)-3-[2,6-difluoro-4-[4-[4-[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 170185133
5-[3,5-dimethyl-4-[[1-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176841310
(3R)-3-[2,6-difluoro-4-[(3S)-3-[[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
CID 170184975

Frequently Asked Questions

What is the IUPAC name of (11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
The IUPAC name of (11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one (CID 155444952) is (11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one.
What is the SMILES notation for (11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
The canonical SMILES for (11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one is CC[C@@H]1CCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)Nc2nc3ccc(N4CCN(C)CC4)cc3n2C1.
What is the InChIKey of (11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
The InChIKey is NJSPCYUOZDBITG-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-5-21-7-6-14-40-29-24(18-31-36(29)4)26-16-22(15-20(2)32-26)28(39)34-30-33-25-9-8-23(17-27(25)38(30)19-21)37-12-10-35(3)11-13-37/h8-9,15-18,21H,5-7,10-14,19H2,1-4H3,(H,33,34,39)/t21-/m1/s1.
What are the key properties of (11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
(11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one has a molecular weight of 542.69 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-ethyl-5,26-dimethyl-16-(4-methylpiperazin-1-yl)-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one is sourced from PubChem (CID 155444952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).