2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine

C25H29N4O4S- — CID 66998542

IUPAC2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine
SMILESCCOC(=O)N1CCC(N(c2ccc(CNCc3ccccn3)c3ccccc23)S(=O)[O-])CC1
InChIInChI=1S/C25H30N4O4S/c1-2-33-25(30)28-15-12-21(13-16-28)29(34(31)32)24-11-10-19(22-8-3-4-9-23(22)24)17-26-18-20-7-5-6-14-27-20/h3-11,14,21,26H,2,12-13,15-18H2,1H3,(H,31,32)/p-1
InChIKeyCUODPIACCCSXIK-UHFFFAOYSA-M
MW481.60 g/mol
LogP3.75
Rot. Bonds8

About 2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine

2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine (PubChem CID 66998542) has the molecular formula C25H29N4O4S- and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine.

Molecular Properties

Compound Name2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine
PubChem CID66998542
Molecular FormulaC25H29N4O4S-
Molecular Weight481.60 g/mol
Exact Mass481.19
IUPAC Name2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine
SMILESCCOC(=O)N1CCC(N(c2ccc(CNCc3ccccn3)c3ccccc23)S(=O)[O-])CC1
InChIInChI=1S/C25H30N4O4S/c1-2-33-25(30)28-15-12-21(13-16-28)29(34(31)32)24-11-10-19(22-8-3-4-9-23(22)24)17-26-18-20-7-5-6-14-27-20/h3-11,14,21,26H,2,12-13,15-18H2,1H3,(H,31,32)/p-1
InChIKeyCUODPIACCCSXIK-UHFFFAOYSA-M
XLogP3.75
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine?
The IUPAC name of 2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine (CID 66998542) is 2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine.
What is the SMILES notation for 2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine?
The canonical SMILES for 2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine is CCOC(=O)N1CCC(N(c2ccc(CNCc3ccccn3)c3ccccc23)S(=O)[O-])CC1.
What is the InChIKey of 2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine?
The InChIKey is CUODPIACCCSXIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30N4O4S/c1-2-33-25(30)28-15-12-21(13-16-28)29(34(31)32)24-11-10-19(22-8-3-4-9-23(22)24)17-26-18-20-7-5-6-14-27-20/h3-11,14,21,26H,2,12-13,15-18H2,1H3,(H,31,32)/p-1.
What are the key properties of 2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine?
2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine has a molecular weight of 481.60 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine is sourced from PubChem (CID 66998542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).