(7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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

C40H47ClN4O5 — CID 167591975

IUPAC(7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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
SMILESCCc1c2c(nn1C)[C@@H](CCN1CCOCC1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(C)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C40H47ClN4O5/c1-4-32-36-35-31(41)15-14-30-29(10-8-22-49-33-11-7-9-27-25-26(2)12-13-28(27)33)39(40(46)47)45(38(30)35)17-5-6-21-50-34(37(36)42-43(32)3)16-18-44-19-23-48-24-20-44/h7,9,11-15,25,34H,4-6,8,10,16-24H2,1-3H3,(H,46,47)/t34-/m1/s1
InChIKeyINZLZOOZHRURAC-UUWRZZSWSA-N
MW699.29 g/mol
LogP8.00
Rot. Bonds10

About (7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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

(7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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 (PubChem CID 167591975) has the molecular formula C40H47ClN4O5 and a molecular weight of 699.29 g/mol. Its IUPAC name is (7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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.

Molecular Properties

Compound Name(7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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
PubChem CID167591975
Molecular FormulaC40H47ClN4O5
Molecular Weight699.29 g/mol
Exact Mass698.32
IUPAC Name(7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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
SMILESCCc1c2c(nn1C)[C@@H](CCN1CCOCC1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(C)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C40H47ClN4O5/c1-4-32-36-35-31(41)15-14-30-29(10-8-22-49-33-11-7-9-27-25-26(2)12-13-28(27)33)39(40(46)47)45(38(30)35)17-5-6-21-50-34(37(36)42-43(32)3)16-18-44-19-23-48-24-20-44/h7,9,11-15,25,34H,4-6,8,10,16-24H2,1-3H3,(H,46,47)/t34-/m1/s1
InChIKeyINZLZOOZHRURAC-UUWRZZSWSA-N
XLogP8.00
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.29
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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?
The IUPAC name of (7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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 167591975) is (7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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.
What is the SMILES notation for (7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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?
The canonical SMILES for (7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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 is CCc1c2c(nn1C)[C@@H](CCN1CCOCC1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(C)ccc34)c3ccc(Cl)c-2c31.
What is the InChIKey of (7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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?
The InChIKey is INZLZOOZHRURAC-UUWRZZSWSA-N. The full InChI is InChI=1S/C40H47ClN4O5/c1-4-32-36-35-31(41)15-14-30-29(10-8-22-49-33-11-7-9-27-25-26(2)12-13-28(27)33)39(40(46)47)45(38(30)35)17-5-6-21-50-34(37(36)42-43(32)3)16-18-44-19-23-48-24-20-44/h7,9,11-15,25,34H,4-6,8,10,16-24H2,1-3H3,(H,46,47)/t34-/m1/s1.
What are the key properties of (7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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?
(7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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 has a molecular weight of 699.29 g/mol, XLogP of 8.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-19-chloro-3-ethyl-4-methyl-15-[3-(6-methylnaphthalen-1-yl)oxypropyl]-7-(2-morpholin-4-ylethyl)-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 is sourced from PubChem (CID 167591975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).