azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide

C21H29N3O2 — CID 19746392

IUPACazane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCC(=O)N(C)C(CN1CCC(O)C1)c1ccccc1.N.c1cc2cc-2c1
InChIInChI=1S/C15H22N2O2.C6H4.H3N/c1-12(18)16(2)15(13-6-4-3-5-7-13)11-17-9-8-14(19)10-17;1-2-5-4-6(5)3-1;/h3-7,14-15,19H,8-11H2,1-2H3;1-4H;1H3
InChIKeyHRSOLNQPIVOSGL-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.10
Rot. Bonds4

About azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide

azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide (PubChem CID 19746392) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Nameazane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
PubChem CID19746392
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Nameazane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCC(=O)N(C)C(CN1CCC(O)C1)c1ccccc1.N.c1cc2cc-2c1
InChIInChI=1S/C15H22N2O2.C6H4.H3N/c1-12(18)16(2)15(13-6-4-3-5-7-13)11-17-9-8-14(19)10-17;1-2-5-4-6(5)3-1;/h3-7,14-15,19H,8-11H2,1-2H3;1-4H;1H3
InChIKeyHRSOLNQPIVOSGL-UHFFFAOYSA-N
XLogP3.10
TPSA78.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The IUPAC name of azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide (CID 19746392) is azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide is CC(=O)N(C)C(CN1CCC(O)C1)c1ccccc1.N.c1cc2cc-2c1.
What is the InChIKey of azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The InChIKey is HRSOLNQPIVOSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C6H4.H3N/c1-12(18)16(2)15(13-6-4-3-5-7-13)11-17-9-8-14(19)10-17;1-2-5-4-6(5)3-1;/h3-7,14-15,19H,8-11H2,1-2H3;1-4H;1H3.
What are the key properties of azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide has a molecular weight of 355.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 19746392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).