N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride

C22H39Cl4N5 — CID 157255731

IUPACN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride
SMILESCC.Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccccc2)c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H29N5.C2H6.4ClH/c1-15-9-18(25-20(21)10-15)11-17-13-23-14-19(17)24-8-7-22-12-16-5-3-2-4-6-16;1-2;;;;/h2-6,9-10,17,19,22-24H,7-8,11-14H2,1H3,(H2,21,25);1-2H3;4*1H/t17-,19+;;;;;/m0...../s1
InChIKeyMLBVKVMYWAZITR-BIEKVVCPSA-N
MW515.40 g/mol
LogP4.20
Rot. Bonds8

About N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride (PubChem CID 157255731) has the molecular formula C22H39Cl4N5 and a molecular weight of 515.40 g/mol. Its IUPAC name is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride.

Molecular Properties

Compound NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride
PubChem CID157255731
Molecular FormulaC22H39Cl4N5
Molecular Weight515.40 g/mol
Exact Mass513.20
IUPAC NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride
SMILESCC.Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccccc2)c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C20H29N5.C2H6.4ClH/c1-15-9-18(25-20(21)10-15)11-17-13-23-14-19(17)24-8-7-22-12-16-5-3-2-4-6-16;1-2;;;;/h2-6,9-10,17,19,22-24H,7-8,11-14H2,1H3,(H2,21,25);1-2H3;4*1H/t17-,19+;;;;;/m0...../s1
InChIKeyMLBVKVMYWAZITR-BIEKVVCPSA-N
XLogP4.20
TPSA75.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride?
The IUPAC name of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride (CID 157255731) is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride.
What is the SMILES notation for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride?
The canonical SMILES for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride is CC.Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccccc2)c1.Cl.Cl.Cl.Cl.
What is the InChIKey of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride?
The InChIKey is MLBVKVMYWAZITR-BIEKVVCPSA-N. The full InChI is InChI=1S/C20H29N5.C2H6.4ClH/c1-15-9-18(25-20(21)10-15)11-17-13-23-14-19(17)24-8-7-22-12-16-5-3-2-4-6-16;1-2;;;;/h2-6,9-10,17,19,22-24H,7-8,11-14H2,1H3,(H2,21,25);1-2H3;4*1H/t17-,19+;;;;;/m0...../s1.
What are the key properties of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride?
N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride has a molecular weight of 515.40 g/mol, XLogP of 4.20, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride is sourced from PubChem (CID 157255731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).