N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide

C21H39N5O — CID 128836372

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
SMILESCC1CCC(C)N1CCN1CCN(C(=O)NC2CCC3CNCC3C2)CC1
InChIInChI=1S/C21H39N5O/c1-16-3-4-17(2)26(16)12-9-24-7-10-25(11-8-24)21(27)23-20-6-5-18-14-22-15-19(18)13-20/h16-20,22H,3-15H2,1-2H3,(H,23,27)
InChIKeyDZIPGUWWXCDWFT-UHFFFAOYSA-N
MW377.58 g/mol
LogP1.57
Rot. Bonds4

About N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide

N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide (PubChem CID 128836372) has the molecular formula C21H39N5O and a molecular weight of 377.58 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
PubChem CID128836372
Molecular FormulaC21H39N5O
Molecular Weight377.58 g/mol
Exact Mass377.32
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
SMILESCC1CCC(C)N1CCN1CCN(C(=O)NC2CCC3CNCC3C2)CC1
InChIInChI=1S/C21H39N5O/c1-16-3-4-17(2)26(16)12-9-24-7-10-25(11-8-24)21(27)23-20-6-5-18-14-22-15-19(18)13-20/h16-20,22H,3-15H2,1-2H3,(H,23,27)
InChIKeyDZIPGUWWXCDWFT-UHFFFAOYSA-N
XLogP1.57
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide (CID 128836372) is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide is CC1CCC(C)N1CCN1CCN(C(=O)NC2CCC3CNCC3C2)CC1.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide?
The InChIKey is DZIPGUWWXCDWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O/c1-16-3-4-17(2)26(16)12-9-24-7-10-25(11-8-24)21(27)23-20-6-5-18-14-22-15-19(18)13-20/h16-20,22H,3-15H2,1-2H3,(H,23,27).
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide?
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide has a molecular weight of 377.58 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 128836372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).