N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide

C26H44N6O3 — CID 134804486

IUPACN-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide
SMILESCCN1CCN(CCNC(=O)C2CCN(C(=O)N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)CC2)CC1
InChIInChI=1S/C26H44N6O3/c1-2-28-12-14-29(15-13-28)11-8-27-25(34)21-6-9-30(10-7-21)26(35)31-17-20-16-22(19-31)23-4-3-5-24(33)32(23)18-20/h20-23H,2-19H2,1H3,(H,27,34)/t20?,22?,23-/m1/s1
InChIKeyHEUBWUUHINIWQP-IQWMQGJTSA-N
MW488.68 g/mol
LogP0.90
Rot. Bonds5

About N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide

N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide (PubChem CID 134804486) has the molecular formula C26H44N6O3 and a molecular weight of 488.68 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide
PubChem CID134804486
Molecular FormulaC26H44N6O3
Molecular Weight488.68 g/mol
Exact Mass488.35
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide
SMILESCCN1CCN(CCNC(=O)C2CCN(C(=O)N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)CC2)CC1
InChIInChI=1S/C26H44N6O3/c1-2-28-12-14-29(15-13-28)11-8-27-25(34)21-6-9-30(10-7-21)26(35)31-17-20-16-22(19-31)23-4-3-5-24(33)32(23)18-20/h20-23H,2-19H2,1H3,(H,27,34)/t20?,22?,23-/m1/s1
InChIKeyHEUBWUUHINIWQP-IQWMQGJTSA-N
XLogP0.90
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 50.90
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]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide (CID 134804486) is N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide is CCN1CCN(CCNC(=O)C2CCN(C(=O)N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)CC2)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide?
The InChIKey is HEUBWUUHINIWQP-IQWMQGJTSA-N. The full InChI is InChI=1S/C26H44N6O3/c1-2-28-12-14-29(15-13-28)11-8-27-25(34)21-6-9-30(10-7-21)26(35)31-17-20-16-22(19-31)23-4-3-5-24(33)32(23)18-20/h20-23H,2-19H2,1H3,(H,27,34)/t20?,22?,23-/m1/s1.
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide?
N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide has a molecular weight of 488.68 g/mol, XLogP of 0.90, 5 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]-1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 134804486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).