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

C35H47N5O6 — CID 158153002

IUPAC4-[5-[1-hydroxy-2-(4-methylpentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide
SMILESCC(C)CCCOCC(O)n1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCCOCCC(=O)C(C)C)Cc1ccccc1-2
InChIInChI=1S/C35H47N5O6/c1-24(2)10-9-19-46-23-33(44)40-35-28-13-7-8-14-29(28)39(22-26-11-5-6-12-27(26)34(35)37-38-40)32(43)16-15-31(42)36-18-21-45-20-17-30(41)25(3)4/h5-8,11-14,24-25,33,44H,9-10,15-23H2,1-4H3,(H,36,42)
InChIKeyFVIRDJYYPGRKAG-UHFFFAOYSA-N
MW633.79 g/mol
LogP4.93
Rot. Bonds17

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

4-[5-[1-hydroxy-2-(4-methylpentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide (PubChem CID 158153002) has the molecular formula C35H47N5O6 and a molecular weight of 633.79 g/mol. Its IUPAC name is 4-[5-[1-hydroxy-2-(4-methylpentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[5-[1-hydroxy-2-(4-methylpentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide
PubChem CID158153002
Molecular FormulaC35H47N5O6
Molecular Weight633.79 g/mol
Exact Mass633.35
IUPAC Name4-[5-[1-hydroxy-2-(4-methylpentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide
SMILESCC(C)CCCOCC(O)n1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCCOCCC(=O)C(C)C)Cc1ccccc1-2
InChIInChI=1S/C35H47N5O6/c1-24(2)10-9-19-46-23-33(44)40-35-28-13-7-8-14-29(28)39(22-26-11-5-6-12-27(26)34(35)37-38-40)32(43)16-15-31(42)36-18-21-45-20-17-30(41)25(3)4/h5-8,11-14,24-25,33,44H,9-10,15-23H2,1-4H3,(H,36,42)
InChIKeyFVIRDJYYPGRKAG-UHFFFAOYSA-N
XLogP4.93
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.79
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[5-[1-hydroxy-2-(4-methylpentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-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-[5-[1-hydroxy-2-(4-methylpentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide?
The IUPAC name of 4-[5-[1-hydroxy-2-(4-methylpentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide (CID 158153002) is 4-[5-[1-hydroxy-2-(4-methylpentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-[5-[1-hydroxy-2-(4-methylpentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide?
The canonical SMILES for 4-[5-[1-hydroxy-2-(4-methylpentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide is CC(C)CCCOCC(O)n1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCCOCCC(=O)C(C)C)Cc1ccccc1-2.
What is the InChIKey of 4-[5-[1-hydroxy-2-(4-methylpentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide?
The InChIKey is FVIRDJYYPGRKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O6/c1-24(2)10-9-19-46-23-33(44)40-35-28-13-7-8-14-29(28)39(22-26-11-5-6-12-27(26)34(35)37-38-40)32(43)16-15-31(42)36-18-21-45-20-17-30(41)25(3)4/h5-8,11-14,24-25,33,44H,9-10,15-23H2,1-4H3,(H,36,42).
What are the key properties of 4-[5-[1-hydroxy-2-(4-methylpentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide?
4-[5-[1-hydroxy-2-(4-methylpentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide has a molecular weight of 633.79 g/mol, XLogP of 4.93, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-hydroxy-2-(4-methylpentoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide is sourced from PubChem (CID 158153002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).