N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide

C22H39N5O2 — CID 134804510

IUPACN-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
SMILESCCN1CCN(CCCNC(=O)CN2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C22H39N5O2/c1-2-24-9-11-25(12-10-24)8-4-7-23-21(28)17-26-14-18-13-19(16-26)20-5-3-6-22(29)27(20)15-18/h18-20H,2-17H2,1H3,(H,23,28)/t18?,19?,20-/m1/s1
InChIKeyZSXQTMFFHOFTBL-SOAGJPPSSA-N
MW405.59 g/mol
LogP0.46
Rot. Bonds7

About N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide

N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide (PubChem CID 134804510) has the molecular formula C22H39N5O2 and a molecular weight of 405.59 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
PubChem CID134804510
Molecular FormulaC22H39N5O2
Molecular Weight405.59 g/mol
Exact Mass405.31
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
SMILESCCN1CCN(CCCNC(=O)CN2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C22H39N5O2/c1-2-24-9-11-25(12-10-24)8-4-7-23-21(28)17-26-14-18-13-19(16-26)20-5-3-6-22(29)27(20)15-18/h18-20H,2-17H2,1H3,(H,23,28)/t18?,19?,20-/m1/s1
InChIKeyZSXQTMFFHOFTBL-SOAGJPPSSA-N
XLogP0.46
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide (CID 134804510) is N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide is CCN1CCN(CCCNC(=O)CN2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide?
The InChIKey is ZSXQTMFFHOFTBL-SOAGJPPSSA-N. The full InChI is InChI=1S/C22H39N5O2/c1-2-24-9-11-25(12-10-24)8-4-7-23-21(28)17-26-14-18-13-19(16-26)20-5-3-6-22(29)27(20)15-18/h18-20H,2-17H2,1H3,(H,23,28)/t18?,19?,20-/m1/s1.
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide?
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide has a molecular weight of 405.59 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide is sourced from PubChem (CID 134804510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).