2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile

C21H34N6 — CID 90934704

IUPAC2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile
SMILES[C-]#[N+]C(C#N)/C(=N\CCCN1CCCCC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C21H34N6/c1-23-20(18-22)21(24-10-7-13-25-11-3-2-4-12-25)27-16-8-19(9-17-27)26-14-5-6-15-26/h19-20H,2-17H2/b24-21+
InChIKeyJQVWHKKNZZGXJN-DARPEHSRSA-N
MW370.55 g/mol
LogP2.63
Rot. Bonds6

About 2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile

2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile (PubChem CID 90934704) has the molecular formula C21H34N6 and a molecular weight of 370.55 g/mol. Its IUPAC name is 2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile
PubChem CID90934704
Molecular FormulaC21H34N6
Molecular Weight370.55 g/mol
Exact Mass370.28
IUPAC Name2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile
SMILES[C-]#[N+]C(C#N)/C(=N\CCCN1CCCCC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C21H34N6/c1-23-20(18-22)21(24-10-7-13-25-11-3-2-4-12-25)27-16-8-19(9-17-27)26-14-5-6-15-26/h19-20H,2-17H2/b24-21+
InChIKeyJQVWHKKNZZGXJN-DARPEHSRSA-N
XLogP2.63
TPSA50.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile?
The IUPAC name of 2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile (CID 90934704) is 2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile.
What is the SMILES notation for 2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile?
The canonical SMILES for 2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile is [C-]#[N+]C(C#N)/C(=N\CCCN1CCCCC1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of 2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile?
The InChIKey is JQVWHKKNZZGXJN-DARPEHSRSA-N. The full InChI is InChI=1S/C21H34N6/c1-23-20(18-22)21(24-10-7-13-25-11-3-2-4-12-25)27-16-8-19(9-17-27)26-14-5-6-15-26/h19-20H,2-17H2/b24-21+.
What are the key properties of 2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile?
2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile has a molecular weight of 370.55 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-3-(3-piperidin-1-ylpropylimino)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propanenitrile is sourced from PubChem (CID 90934704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).