(9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one

C32H40N8O2 — CID 176725154

IUPAC(9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one
SMILESCC[C@@H]1CN(c2ccc3nc4n(c3c2)C[C@@H]2CC[C@H](COc3c(c(C)nn3C)-c3cc(cc(C)n3)C(=O)N4)C2)CCN1
InChIInChI=1S/C32H40N8O2/c1-5-24-17-39(11-10-33-24)25-8-9-26-28(15-25)40-16-21-6-7-22(13-21)18-42-31-29(20(3)37-38(31)4)27-14-23(12-19(2)34-27)30(41)36-32(40)35-26/h8-9,12,14-15,21-22,24,33H,5-7,10-11,13,16-18H2,1-4H3,(H,35,36,41)/t21-,22+,24-/m1/s1
InChIKeyGCNPCYOVFGHWAH-AOHZBQACSA-N
MW568.73 g/mol
LogP4.70
Rot. Bonds2

About (9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one

(9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one (PubChem CID 176725154) has the molecular formula C32H40N8O2 and a molecular weight of 568.73 g/mol. Its IUPAC name is (9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one.

Molecular Properties

Compound Name(9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one
PubChem CID176725154
Molecular FormulaC32H40N8O2
Molecular Weight568.73 g/mol
Exact Mass568.33
IUPAC Name(9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one
SMILESCC[C@@H]1CN(c2ccc3nc4n(c3c2)C[C@@H]2CC[C@H](COc3c(c(C)nn3C)-c3cc(cc(C)n3)C(=O)N4)C2)CCN1
InChIInChI=1S/C32H40N8O2/c1-5-24-17-39(11-10-33-24)25-8-9-26-28(15-25)40-16-21-6-7-22(13-21)18-42-31-29(20(3)37-38(31)4)27-14-23(12-19(2)34-27)30(41)36-32(40)35-26/h8-9,12,14-15,21-22,24,33H,5-7,10-11,13,16-18H2,1-4H3,(H,35,36,41)/t21-,22+,24-/m1/s1
InChIKeyGCNPCYOVFGHWAH-AOHZBQACSA-N
XLogP4.70
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.73
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one with MolForge

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Related Compounds

(9S,12R)-3,5,27-trimethyl-17-[(3R)-3-methylpiperazin-1-yl]-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-24-one
CID 176725393
(9S,12R)-27-chloro-3,5-dimethyl-17-piperazin-1-yl-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-24-one
CID 176725275
(9S,12R)-18-fluoro-17-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3,5,27-trimethyl-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),3,15,17,19,21,25(29),26-nonaen-24-one
CID 176725155
(3R)-3-[2,6-difluoro-4-[4-[methyl-[[4-methyl-1-[(9S,12R)-3,5,27-trimethyl-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]piperidin-4-yl]methyl]amino]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 176725413
3-[5-[4-[(2R)-2-(methoxymethyl)-4-[(9S,12R)-3,5,27-trimethyl-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]piperidin-1-yl]-4,6-dimethyl-2-pyridinyl]piperidine-2,6-dione
CID 176725356
(3R)-3-[2,6-difluoro-4-[4-[4-[(9S,12R)-18-methoxy-3,5,27-trimethyl-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),3,15,17,19,21,25(29),26-nonaen-17-yl]piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 176725266
(3R)-3-[2,6-difluoro-4-[4-[(2R)-4-[(9S,12R)-5-(2-methoxyethyl)-3,27-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]-2-(methoxymethyl)piperazin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 176725254
(9S,12R)-17-bromo-5,18,27-trimethyl-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-24-one
CID 176725223
4,18,28-trimethyl-8-oxa-15,22,24,29-tetraza-4-azoniahexacyclo[24.3.1.110,13.02,7.015,23.016,21]hentriaconta-1(29),2(7),3,16(21),17,19,22,26(30),27-nonaen-25-one
CID 172617383
3-[4-[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]piperidin-1-yl]-3-methylanilino]piperidine-2,6-dione
CID 176725410
(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
3-[5-[4-[5-[(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]-2,5-diazabicyclo[2.2.2]octan-2-yl]piperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione
CID 176725228

Frequently Asked Questions

What is the IUPAC name of (9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one?
The IUPAC name of (9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one (CID 176725154) is (9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one.
What is the SMILES notation for (9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one?
The canonical SMILES for (9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one is CC[C@@H]1CN(c2ccc3nc4n(c3c2)C[C@@H]2CC[C@H](COc3c(c(C)nn3C)-c3cc(cc(C)n3)C(=O)N4)C2)CCN1.
What is the InChIKey of (9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one?
The InChIKey is GCNPCYOVFGHWAH-AOHZBQACSA-N. The full InChI is InChI=1S/C32H40N8O2/c1-5-24-17-39(11-10-33-24)25-8-9-26-28(15-25)40-16-21-6-7-22(13-21)18-42-31-29(20(3)37-38(31)4)27-14-23(12-19(2)34-27)30(41)36-32(40)35-26/h8-9,12,14-15,21-22,24,33H,5-7,10-11,13,16-18H2,1-4H3,(H,35,36,41)/t21-,22+,24-/m1/s1.
What are the key properties of (9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one?
(9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one has a molecular weight of 568.73 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12R)-17-[(3R)-3-ethylpiperazin-1-yl]-3,5,27-trimethyl-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-24-one is sourced from PubChem (CID 176725154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).