ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate

C35H38ClN3O4 — CID 166724711

IUPACethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(Cl)c3c2n1CC(C)CCOCc1nn(C)c(C)c1-3
InChIInChI=1S/C35H38ClN3O4/c1-5-42-35(40)34-26(13-9-18-43-30-14-8-11-24-10-6-7-12-25(24)30)27-15-16-28(36)32-31-23(3)38(4)37-29(31)21-41-19-17-22(2)20-39(34)33(27)32/h6-8,10-12,14-16,22H,5,9,13,17-21H2,1-4H3
InChIKeyZJMRBHBTTURGJI-UHFFFAOYSA-N
MW600.16 g/mol
LogP7.90
Rot. Bonds7

About ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate

ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate (PubChem CID 166724711) has the molecular formula C35H38ClN3O4 and a molecular weight of 600.16 g/mol. Its IUPAC name is ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate.

Molecular Properties

Compound Nameethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
PubChem CID166724711
Molecular FormulaC35H38ClN3O4
Molecular Weight600.16 g/mol
Exact Mass599.26
IUPAC Nameethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(Cl)c3c2n1CC(C)CCOCc1nn(C)c(C)c1-3
InChIInChI=1S/C35H38ClN3O4/c1-5-42-35(40)34-26(13-9-18-43-30-14-8-11-24-10-6-7-12-25(24)30)27-15-16-28(36)32-31-23(3)38(4)37-29(31)21-41-19-17-22(2)20-39(34)33(27)32/h6-8,10-12,14-16,22H,5,9,13,17-21H2,1-4H3
InChIKeyZJMRBHBTTURGJI-UHFFFAOYSA-N
XLogP7.90
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.16
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate 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

17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid
CID 142591313
ethyl 23-chloro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate
CID 142591435
19-chloro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-4-(3-oxopropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 155123533
19-methoxy-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;pentane
CID 167688865
N-ethylethanamine;19-methoxy-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 160634893
ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 142591407
ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 142591087
ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate
CID 159980228
ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 142591834
19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591246
N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid
CID 162033016
ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
CID 142591851

Frequently Asked Questions

What is the IUPAC name of ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate?
The IUPAC name of ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate (CID 166724711) is ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate.
What is the SMILES notation for ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate?
The canonical SMILES for ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(Cl)c3c2n1CC(C)CCOCc1nn(C)c(C)c1-3.
What is the InChIKey of ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate?
The InChIKey is ZJMRBHBTTURGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN3O4/c1-5-42-35(40)34-26(13-9-18-43-30-14-8-11-24-10-6-7-12-25(24)30)27-15-16-28(36)32-31-23(3)38(4)37-29(31)21-41-19-17-22(2)20-39(34)33(27)32/h6-8,10-12,14-16,22H,5,9,13,17-21H2,1-4H3.
What are the key properties of ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate?
ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate has a molecular weight of 600.16 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate is sourced from PubChem (CID 166724711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).