N-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine

C30H51N7O — CID 154555606

IUPACN-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine
SMILESCNCCCNCC1CCC(CNCCCNCc2cccc(CNCCCNCc3ccccn3)c2)O1
InChIInChI=1S/C30H51N7O/c1-31-13-5-14-35-24-29-11-12-30(38-29)25-36-18-7-16-33-22-27-9-4-8-26(20-27)21-32-15-6-17-34-23-28-10-2-3-19-37-28/h2-4,8-10,19-20,29-36H,5-7,11-18,21-25H2,1H3
InChIKeyLUCCBZMUIQDLGS-UHFFFAOYSA-N
MW525.79 g/mol
LogP2.17
Rot. Bonds22

About N-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine

N-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine (PubChem CID 154555606) has the molecular formula C30H51N7O and a molecular weight of 525.79 g/mol. Its IUPAC name is N-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine
PubChem CID154555606
Molecular FormulaC30H51N7O
Molecular Weight525.79 g/mol
Exact Mass525.42
IUPAC NameN-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine
SMILESCNCCCNCC1CCC(CNCCCNCc2cccc(CNCCCNCc3ccccn3)c2)O1
InChIInChI=1S/C30H51N7O/c1-31-13-5-14-35-24-29-11-12-30(38-29)25-36-18-7-16-33-22-27-9-4-8-26(20-27)21-32-15-6-17-34-23-28-10-2-3-19-37-28/h2-4,8-10,19-20,29-36H,5-7,11-18,21-25H2,1H3
InChIKeyLUCCBZMUIQDLGS-UHFFFAOYSA-N
XLogP2.17
TPSA94.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.79
LogP ≤ 52.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine?
The IUPAC name of N-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine (CID 154555606) is N-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine is CNCCCNCC1CCC(CNCCCNCc2cccc(CNCCCNCc3ccccn3)c2)O1.
What is the InChIKey of N-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine?
The InChIKey is LUCCBZMUIQDLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N7O/c1-31-13-5-14-35-24-29-11-12-30(38-29)25-36-18-7-16-33-22-27-9-4-8-26(20-27)21-32-15-6-17-34-23-28-10-2-3-19-37-28/h2-4,8-10,19-20,29-36H,5-7,11-18,21-25H2,1H3.
What are the key properties of N-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine?
N-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine has a molecular weight of 525.79 g/mol, XLogP of 2.17, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[[5-[[3-[[3-[[3-(pyridin-2-ylmethylamino)propylamino]methyl]phenyl]methylamino]propylamino]methyl]oxolan-2-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 154555606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).