4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide

C34H45N5O4 — CID 160616157

IUPAC4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide
SMILESCC(C)CCCCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCOCCC(=O)C(C)C)c1ccccc1-2
InChIInChI=1S/C34H45N5O4/c1-24(2)11-9-10-20-39-34-27-13-6-5-12-26(27)23-38(29-15-8-7-14-28(29)33(34)36-37-39)32(42)17-16-31(41)35-19-22-43-21-18-30(40)25(3)4/h5-8,12-15,24-25H,9-11,16-23H2,1-4H3,(H,35,41)
InChIKeyRGCSOFQSRKRTGX-UHFFFAOYSA-N
MW587.76 g/mol
LogP5.81
Rot. Bonds15

About 4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide

4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide (PubChem CID 160616157) has the molecular formula C34H45N5O4 and a molecular weight of 587.76 g/mol. Its IUPAC name is 4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide
PubChem CID160616157
Molecular FormulaC34H45N5O4
Molecular Weight587.76 g/mol
Exact Mass587.35
IUPAC Name4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide
SMILESCC(C)CCCCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCOCCC(=O)C(C)C)c1ccccc1-2
InChIInChI=1S/C34H45N5O4/c1-24(2)11-9-10-20-39-34-27-13-6-5-12-26(27)23-38(29-15-8-7-14-28(29)33(34)36-37-39)32(42)17-16-31(41)35-19-22-43-21-18-30(40)25(3)4/h5-8,12-15,24-25H,9-11,16-23H2,1-4H3,(H,35,41)
InChIKeyRGCSOFQSRKRTGX-UHFFFAOYSA-N
XLogP5.81
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide?
The IUPAC name of 4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide (CID 160616157) is 4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide?
The canonical SMILES for 4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide is CC(C)CCCCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCOCCC(=O)C(C)C)c1ccccc1-2.
What is the InChIKey of 4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide?
The InChIKey is RGCSOFQSRKRTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O4/c1-24(2)11-9-10-20-39-34-27-13-6-5-12-26(27)23-38(29-15-8-7-14-28(29)33(34)36-37-39)32(42)17-16-31(41)35-19-22-43-21-18-30(40)25(3)4/h5-8,12-15,24-25H,9-11,16-23H2,1-4H3,(H,35,41).
What are the key properties of 4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide?
4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide has a molecular weight of 587.76 g/mol, XLogP of 5.81, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide is sourced from PubChem (CID 160616157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).