ethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate

C24H29ClN2O4 — CID 22965941

IUPACethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2(O)c3ncccc3CCc3c(Cl)c(C)cc(OC)c32)CC1
InChIInChI=1S/C24H29ClN2O4/c1-4-31-23(28)27-12-9-17(10-13-27)24(29)20-18(21(25)15(2)14-19(20)30-3)8-7-16-6-5-11-26-22(16)24/h5-6,11,14,17,29H,4,7-10,12-13H2,1-3H3
InChIKeyNRAVBXOBWMVQBF-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.26
Rot. Bonds3

About ethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate

ethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate (PubChem CID 22965941) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is ethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate
PubChem CID22965941
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Nameethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2(O)c3ncccc3CCc3c(Cl)c(C)cc(OC)c32)CC1
InChIInChI=1S/C24H29ClN2O4/c1-4-31-23(28)27-12-9-17(10-13-27)24(29)20-18(21(25)15(2)14-19(20)30-3)8-7-16-6-5-11-26-22(16)24/h5-6,11,14,17,29H,4,7-10,12-13H2,1-3H3
InChIKeyNRAVBXOBWMVQBF-UHFFFAOYSA-N
XLogP4.26
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate
CID 59047091
potassium;ethyl 4-(2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate;bis(ethyl 4-(15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate);hydride;15-methoxy-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis(15-methoxy-13-methyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);molecular hydrogen;dihydroiodide
CID 160897674
ethyl 4-(13-chloro-15,17-dimethyl-4,15-diazatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13,16-heptaen-2-yl)piperidine-1-carboxylate
CID 10906496
ethyl 4-[[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 155518790
ethyl 4-(13,14-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
CID 14885603
CID 89157201
CID 89157201
ethyl 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate
CID 24710040
ethyl 4-(14-nitro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate
CID 10500896
ethyl 4-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 35308238
ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
CID 69177022
ethyl 4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 21050440
ethyl 4-[1-(2,6-dimethoxybenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 126029620

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate (CID 22965941) is ethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(C2(O)c3ncccc3CCc3c(Cl)c(C)cc(OC)c32)CC1.
What is the InChIKey of ethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate?
The InChIKey is NRAVBXOBWMVQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-4-31-23(28)27-12-9-17(10-13-27)24(29)20-18(21(25)15(2)14-19(20)30-3)8-7-16-6-5-11-26-22(16)24/h5-6,11,14,17,29H,4,7-10,12-13H2,1-3H3.
What are the key properties of ethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate?
ethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate has a molecular weight of 444.96 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(12-chloro-2-hydroxy-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 22965941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).