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

C21H37N5O2 — CID 134804518

IUPACN-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
SMILESCCN1CCN(CCNC(=O)CN2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C21H37N5O2/c1-2-23-8-10-24(11-9-23)7-6-22-20(27)16-25-13-17-12-18(15-25)19-4-3-5-21(28)26(19)14-17/h17-19H,2-16H2,1H3,(H,22,27)/t17?,18?,19-/m1/s1
InChIKeyVBGAQTIFXADMMA-CTWPCTMYSA-N
MW391.56 g/mol
LogP0.07
Rot. Bonds6

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

N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide (PubChem CID 134804518) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
PubChem CID134804518
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
SMILESCCN1CCN(CCNC(=O)CN2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C21H37N5O2/c1-2-23-8-10-24(11-9-23)7-6-22-20(27)16-25-13-17-12-18(15-25)19-4-3-5-21(28)26(19)14-17/h17-19H,2-16H2,1H3,(H,22,27)/t17?,18?,19-/m1/s1
InChIKeyVBGAQTIFXADMMA-CTWPCTMYSA-N
XLogP0.07
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide (CID 134804518) is N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide is CCN1CCN(CCNC(=O)CN2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide?
The InChIKey is VBGAQTIFXADMMA-CTWPCTMYSA-N. The full InChI is InChI=1S/C21H37N5O2/c1-2-23-8-10-24(11-9-23)7-6-22-20(27)16-25-13-17-12-18(15-25)19-4-3-5-21(28)26(19)14-17/h17-19H,2-16H2,1H3,(H,22,27)/t17?,18?,19-/m1/s1.
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide?
N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide has a molecular weight of 391.56 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide is sourced from PubChem (CID 134804518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).