N-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine

C29H43N5O6 — CID 178043761

IUPACN-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine
SMILESCCC1CC2CCC(C2)C1OCCN(C)C(=O)Cn1cc(NC=O)cn1.COc1cc(OC2CCOC2)ccn1
InChIInChI=1S/C19H30N4O3.C10H13NO3/c1-3-15-8-14-4-5-16(9-14)19(15)26-7-6-22(2)18(25)12-23-11-17(10-21-23)20-13-24;1-12-10-6-8(2-4-11-10)14-9-3-5-13-7-9/h10-11,13-16,19H,3-9,12H2,1-2H3,(H,20,24);2,4,6,9H,3,5,7H2,1H3
InChIKeyMPMDXUVDLRAXNT-UHFFFAOYSA-N
MW557.69 g/mol
LogP3.40
Rot. Bonds12

About N-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine

N-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine (PubChem CID 178043761) has the molecular formula C29H43N5O6 and a molecular weight of 557.69 g/mol. Its IUPAC name is N-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine.

Molecular Properties

Compound NameN-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine
PubChem CID178043761
Molecular FormulaC29H43N5O6
Molecular Weight557.69 g/mol
Exact Mass557.32
IUPAC NameN-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine
SMILESCCC1CC2CCC(C2)C1OCCN(C)C(=O)Cn1cc(NC=O)cn1.COc1cc(OC2CCOC2)ccn1
InChIInChI=1S/C19H30N4O3.C10H13NO3/c1-3-15-8-14-4-5-16(9-14)19(15)26-7-6-22(2)18(25)12-23-11-17(10-21-23)20-13-24;1-12-10-6-8(2-4-11-10)14-9-3-5-13-7-9/h10-11,13-16,19H,3-9,12H2,1-2H3,(H,20,24);2,4,6,9H,3,5,7H2,1H3
InChIKeyMPMDXUVDLRAXNT-UHFFFAOYSA-N
XLogP3.40
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine?
The IUPAC name of N-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine (CID 178043761) is N-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine.
What is the SMILES notation for N-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine?
The canonical SMILES for N-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine is CCC1CC2CCC(C2)C1OCCN(C)C(=O)Cn1cc(NC=O)cn1.COc1cc(OC2CCOC2)ccn1.
What is the InChIKey of N-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine?
The InChIKey is MPMDXUVDLRAXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.C10H13NO3/c1-3-15-8-14-4-5-16(9-14)19(15)26-7-6-22(2)18(25)12-23-11-17(10-21-23)20-13-24;1-12-10-6-8(2-4-11-10)14-9-3-5-13-7-9/h10-11,13-16,19H,3-9,12H2,1-2H3,(H,20,24);2,4,6,9H,3,5,7H2,1H3.
What are the key properties of N-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine?
N-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine has a molecular weight of 557.69 g/mol, XLogP of 3.40, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-ethyl-2-bicyclo[3.2.1]octanyl)oxy]ethyl]-2-(4-formamidopyrazol-1-yl)-N-methylacetamide;2-methoxy-4-(oxolan-3-yloxy)pyridine is sourced from PubChem (CID 178043761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).