(10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid

C38H42N4O5 — CID 146444235

IUPAC(10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid
SMILESCCc1nn(CCN2CCOCC2)c2c1-c1cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)C/C=C\COC2
InChIInChI=1S/C38H42N4O5/c1-2-32-35-31-14-8-13-29-30(15-9-23-47-34-16-7-11-27-10-3-4-12-28(27)34)37(38(43)44)41(36(29)31)17-5-6-22-46-26-33(35)42(39-32)19-18-40-20-24-45-25-21-40/h3-8,10-14,16H,2,9,15,17-26H2,1H3,(H,43,44)/b6-5-
InChIKeyCPGPLCSCVBFPFT-WAYWQWQTSA-N
MW634.78 g/mol
LogP6.35
Rot. Bonds10

About (10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid

(10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid (PubChem CID 146444235) has the molecular formula C38H42N4O5 and a molecular weight of 634.78 g/mol. Its IUPAC name is (10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid.

Molecular Properties

Compound Name(10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid
PubChem CID146444235
Molecular FormulaC38H42N4O5
Molecular Weight634.78 g/mol
Exact Mass634.32
IUPAC Name(10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid
SMILESCCc1nn(CCN2CCOCC2)c2c1-c1cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)C/C=C\COC2
InChIInChI=1S/C38H42N4O5/c1-2-32-35-31-14-8-13-29-30(15-9-23-47-34-16-7-11-27-10-3-4-12-28(27)34)37(38(43)44)41(36(29)31)17-5-6-22-46-26-33(35)42(39-32)19-18-40-20-24-45-25-21-40/h3-8,10-14,16H,2,9,15,17-26H2,1H3,(H,43,44)/b6-5-
InChIKeyCPGPLCSCVBFPFT-WAYWQWQTSA-N
XLogP6.35
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 56.35
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid?
The IUPAC name of (10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid (CID 146444235) is (10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid.
What is the SMILES notation for (10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid?
The canonical SMILES for (10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid is CCc1nn(CCN2CCOCC2)c2c1-c1cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)C/C=C\COC2.
What is the InChIKey of (10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid?
The InChIKey is CPGPLCSCVBFPFT-WAYWQWQTSA-N. The full InChI is InChI=1S/C38H42N4O5/c1-2-32-35-31-14-8-13-29-30(15-9-23-47-34-16-7-11-27-10-3-4-12-28(27)34)37(38(43)44)41(36(29)31)17-5-6-22-46-26-33(35)42(39-32)19-18-40-20-24-45-25-21-40/h3-8,10-14,16H,2,9,15,17-26H2,1H3,(H,43,44)/b6-5-.
What are the key properties of (10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid?
(10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid has a molecular weight of 634.78 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid is sourced from PubChem (CID 146444235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).