(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

C31H38N8O2 — CID 176725393

IUPAC(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
SMILESCc1cc2cc(n1)-c1c(C)nn(C)c1OC[C@H]1CC[C@H](C1)Cn1c(nc3ccc(N4CCN[C@H](C)C4)cc31)NC2=O
InChIInChI=1S/C31H38N8O2/c1-18-11-23-13-26(33-18)28-20(3)36-37(4)30(28)41-17-22-6-5-21(12-22)16-39-27-14-24(38-10-9-32-19(2)15-38)7-8-25(27)34-31(39)35-29(23)40/h7-8,11,13-14,19,21-22,32H,5-6,9-10,12,15-17H2,1-4H3,(H,34,35,40)/t19-,21-,22+/m1/s1
InChIKeyDDCRJVJBXIQOKL-FCEUIQTBSA-N
MW554.70 g/mol
LogP4.31
Rot. Bonds1

About (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

(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 (PubChem CID 176725393) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176725393
Molecular FormulaC31H38N8O2
Molecular Weight554.70 g/mol
Exact Mass554.31
IUPAC Name(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
SMILESCc1cc2cc(n1)-c1c(C)nn(C)c1OC[C@H]1CC[C@H](C1)Cn1c(nc3ccc(N4CCN[C@H](C)C4)cc31)NC2=O
InChIInChI=1S/C31H38N8O2/c1-18-11-23-13-26(33-18)28-20(3)36-37(4)30(28)41-17-22-6-5-21(12-22)16-39-27-14-24(38-10-9-32-19(2)15-38)7-8-25(27)34-31(39)35-29(23)40/h7-8,11,13-14,19,21-22,32H,5-6,9-10,12,15-17H2,1-4H3,(H,34,35,40)/t19-,21-,22+/m1/s1
InChIKeyDDCRJVJBXIQOKL-FCEUIQTBSA-N
XLogP4.31
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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
(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-[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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2cc(n1)-c1c(C)nn(C)c1OC[C@H]1CC[C@H](C1)Cn1c(nc3ccc(N4CCN[C@H](C)C4)cc31)NC2=O.
What is the InChIKey of (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?
The InChIKey is DDCRJVJBXIQOKL-FCEUIQTBSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-18-11-23-13-26(33-18)28-20(3)36-37(4)30(28)41-17-22-6-5-21(12-22)16-39-27-14-24(38-10-9-32-19(2)15-38)7-8-25(27)34-31(39)35-29(23)40/h7-8,11,13-14,19,21-22,32H,5-6,9-10,12,15-17H2,1-4H3,(H,34,35,40)/t19-,21-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 554.70 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176725393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).