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

C20H28Cl3N5 — CID 44570880

IUPACN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)c(Cl)c2)c1.Cl
InChIInChI=1S/C20H27Cl2N5.ClH/c1-13-6-16(27-20(23)7-13)9-15-11-25-12-19(15)26-5-4-24-10-14-2-3-17(21)18(22)8-14;/h2-3,6-8,15,19,24-26H,4-5,9-12H2,1H3,(H2,23,27);1H/t15-,19+;/m0./s1
InChIKeyVNAGNHYRKAFWKI-WRRDZZDISA-N
MW444.84 g/mol
LogP3.21
Rot. Bonds8

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

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 44570880) has the molecular formula C20H28Cl3N5 and a molecular weight of 444.84 g/mol. Its IUPAC name is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine;hydrochloride
PubChem CID44570880
Molecular FormulaC20H28Cl3N5
Molecular Weight444.84 g/mol
Exact Mass443.14
IUPAC NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)c(Cl)c2)c1.Cl
InChIInChI=1S/C20H27Cl2N5.ClH/c1-13-6-16(27-20(23)7-13)9-15-11-25-12-19(15)26-5-4-24-10-14-2-3-17(21)18(22)8-14;/h2-3,6-8,15,19,24-26H,4-5,9-12H2,1H3,(H2,23,27);1H/t15-,19+;/m0./s1
InChIKeyVNAGNHYRKAFWKI-WRRDZZDISA-N
XLogP3.21
TPSA75.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.84
LogP ≤ 53.21
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-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine;hydrochloride (CID 44570880) is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine;hydrochloride is Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)c(Cl)c2)c1.Cl.
What is the InChIKey of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is VNAGNHYRKAFWKI-WRRDZZDISA-N. The full InChI is InChI=1S/C20H27Cl2N5.ClH/c1-13-6-16(27-20(23)7-13)9-15-11-25-12-19(15)26-5-4-24-10-14-2-3-17(21)18(22)8-14;/h2-3,6-8,15,19,24-26H,4-5,9-12H2,1H3,(H2,23,27);1H/t15-,19+;/m0./s1.
What are the key properties of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine;hydrochloride?
N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 444.84 g/mol, XLogP of 3.21, 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-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 44570880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).