ethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate

C31H39ClN4O5 — CID 140613331

IUPACethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(N2CCN(c3cccc(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)[C@H](C)C2)cc1Cl
InChIInChI=1S/C31H39ClN4O5/c1-3-40-28(37)18-41-26-8-7-23(13-24(26)32)35-9-10-36(19(2)17-35)27-6-4-5-25(33-27)30(38)34-29-21-11-20-12-22(29)16-31(39,14-20)15-21/h4-8,13,19-22,29,39H,3,9-12,14-18H2,1-2H3,(H,34,38)/t19-,20?,21-,22-,29?,31?/m1/s1
InChIKeyUIZDMPKHEIVWIG-XNUCNRFTSA-N
MW583.13 g/mol
LogP4.06
Rot. Bonds8

About ethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate

ethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate (PubChem CID 140613331) has the molecular formula C31H39ClN4O5 and a molecular weight of 583.13 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate
PubChem CID140613331
Molecular FormulaC31H39ClN4O5
Molecular Weight583.13 g/mol
Exact Mass582.26
IUPAC Nameethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(N2CCN(c3cccc(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)[C@H](C)C2)cc1Cl
InChIInChI=1S/C31H39ClN4O5/c1-3-40-28(37)18-41-26-8-7-23(13-24(26)32)35-9-10-36(19(2)17-35)27-6-4-5-25(33-27)30(38)34-29-21-11-20-12-22(29)16-31(39,14-20)15-21/h4-8,13,19-22,29,39H,3,9-12,14-18H2,1-2H3,(H,34,38)/t19-,20?,21-,22-,29?,31?/m1/s1
InChIKeyUIZDMPKHEIVWIG-XNUCNRFTSA-N
XLogP4.06
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.13
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate (CID 140613331) is ethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate is CCOC(=O)COc1ccc(N2CCN(c3cccc(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)[C@H](C)C2)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate?
The InChIKey is UIZDMPKHEIVWIG-XNUCNRFTSA-N. The full InChI is InChI=1S/C31H39ClN4O5/c1-3-40-28(37)18-41-26-8-7-23(13-24(26)32)35-9-10-36(19(2)17-35)27-6-4-5-25(33-27)30(38)34-29-21-11-20-12-22(29)16-31(39,14-20)15-21/h4-8,13,19-22,29,39H,3,9-12,14-18H2,1-2H3,(H,34,38)/t19-,20?,21-,22-,29?,31?/m1/s1.
What are the key properties of ethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate?
ethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate has a molecular weight of 583.13 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate is sourced from PubChem (CID 140613331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).