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

C38H47N3O5 — CID 167688865

IUPAC19-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
SMILESCCCCC.COc1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n3c2c1-c1c(nn(C)c1C)COCCCC3
InChIInChI=1S/C33H35N3O5.C5H12/c1-21-29-26(34-35(21)2)20-40-18-7-6-17-36-31-25(15-16-28(39-3)30(29)31)24(32(36)33(37)38)13-9-19-41-27-14-8-11-22-10-4-5-12-23(22)27;1-3-5-4-2/h4-5,8,10-12,14-16H,6-7,9,13,17-20H2,1-3H3,(H,37,38);3-5H2,1-2H3
InChIKeyWPVCUPYWAHOBEU-UHFFFAOYSA-N
MW625.81 g/mol
LogP8.73
Rot. Bonds9

About 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

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 (PubChem CID 167688865) has the molecular formula C38H47N3O5 and a molecular weight of 625.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-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
PubChem CID167688865
Molecular FormulaC38H47N3O5
Molecular Weight625.81 g/mol
Exact Mass625.35
IUPAC Name19-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
SMILESCCCCC.COc1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n3c2c1-c1c(nn(C)c1C)COCCCC3
InChIInChI=1S/C33H35N3O5.C5H12/c1-21-29-26(34-35(21)2)20-40-18-7-6-17-36-31-25(15-16-28(39-3)30(29)31)24(32(36)33(37)38)13-9-19-41-27-14-8-11-22-10-4-5-12-23(22)27;1-3-5-4-2/h4-5,8,10-12,14-16H,6-7,9,13,17-20H2,1-3H3,(H,37,38);3-5H2,1-2H3
InChIKeyWPVCUPYWAHOBEU-UHFFFAOYSA-N
XLogP8.73
TPSA87.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 58.73
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC.COc1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n3c2c1-c1c(nn(C)c1C)COCCCC3.
What is the InChIKey of 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?
The InChIKey is WPVCUPYWAHOBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5.C5H12/c1-21-29-26(34-35(21)2)20-40-18-7-6-17-36-31-25(15-16-28(39-3)30(29)31)24(32(36)33(37)38)13-9-19-41-27-14-8-11-22-10-4-5-12-23(22)27;1-3-5-4-2/h4-5,8,10-12,14-16H,6-7,9,13,17-20H2,1-3H3,(H,37,38);3-5H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 625.81 g/mol, XLogP of 8.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167688865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).