(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

C29H33ClN8O2 — CID 176725275

IUPAC(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
SMILESCc1nn(C)c2c1-c1cc(cc(Cl)n1)C(=O)Nc1nc3ccc(N4CCNCC4)cc3n1C[C@@H]1CC[C@H](CO2)C1
InChIInChI=1S/C29H33ClN8O2/c1-17-26-23-12-20(13-25(30)32-23)27(39)34-29-33-22-6-5-21(37-9-7-31-8-10-37)14-24(22)38(29)15-18-3-4-19(11-18)16-40-28(26)36(2)35-17/h5-6,12-14,18-19,31H,3-4,7-11,15-16H2,1-2H3,(H,33,34,39)/t18-,19+/m1/s1
InChIKeyGVQCKVDWXWWSHW-MOPGFXCFSA-N
MW561.09 g/mol
LogP4.26
Rot. Bonds1

About (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

(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 (PubChem CID 176725275) has the molecular formula C29H33ClN8O2 and a molecular weight of 561.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176725275
Molecular FormulaC29H33ClN8O2
Molecular Weight561.09 g/mol
Exact Mass560.24
IUPAC Name(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
SMILESCc1nn(C)c2c1-c1cc(cc(Cl)n1)C(=O)Nc1nc3ccc(N4CCNCC4)cc3n1C[C@@H]1CC[C@H](CO2)C1
InChIInChI=1S/C29H33ClN8O2/c1-17-26-23-12-20(13-25(30)32-23)27(39)34-29-33-22-6-5-21(37-9-7-31-8-10-37)14-24(22)38(29)15-18-3-4-19(11-18)16-40-28(26)36(2)35-17/h5-6,12-14,18-19,31H,3-4,7-11,15-16H2,1-2H3,(H,33,34,39)/t18-,19+/m1/s1
InChIKeyGVQCKVDWXWWSHW-MOPGFXCFSA-N
XLogP4.26
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.09
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (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 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)-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
(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
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
(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
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-[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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(C)c2c1-c1cc(cc(Cl)n1)C(=O)Nc1nc3ccc(N4CCNCC4)cc3n1C[C@@H]1CC[C@H](CO2)C1.
What is the InChIKey of (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?
The InChIKey is GVQCKVDWXWWSHW-MOPGFXCFSA-N. The full InChI is InChI=1S/C29H33ClN8O2/c1-17-26-23-12-20(13-25(30)32-23)27(39)34-29-33-22-6-5-21(37-9-7-31-8-10-37)14-24(22)38(29)15-18-3-4-19(11-18)16-40-28(26)36(2)35-17/h5-6,12-14,18-19,31H,3-4,7-11,15-16H2,1-2H3,(H,33,34,39)/t18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 561.09 g/mol, XLogP of 4.26, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176725275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).