N-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine

C18H29N7O2 — CID 45239112

IUPACN-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
SMILESCOCCCNc1nc2nonc2nc1N1CCCC(CN2CCCC2)C1
InChIInChI=1S/C18H29N7O2/c1-26-11-5-7-19-17-18(21-16-15(20-17)22-27-23-16)25-10-4-6-14(13-25)12-24-8-2-3-9-24/h14H,2-13H2,1H3,(H,19,20,22)
InChIKeyPWEUARTUBMAVTO-UHFFFAOYSA-N
MW375.48 g/mol
LogP1.77
Rot. Bonds8

About N-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine

N-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine (PubChem CID 45239112) has the molecular formula C18H29N7O2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
PubChem CID45239112
Molecular FormulaC18H29N7O2
Molecular Weight375.48 g/mol
Exact Mass375.24
IUPAC NameN-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
SMILESCOCCCNc1nc2nonc2nc1N1CCCC(CN2CCCC2)C1
InChIInChI=1S/C18H29N7O2/c1-26-11-5-7-19-17-18(21-16-15(20-17)22-27-23-16)25-10-4-6-14(13-25)12-24-8-2-3-9-24/h14H,2-13H2,1H3,(H,19,20,22)
InChIKeyPWEUARTUBMAVTO-UHFFFAOYSA-N
XLogP1.77
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of N-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine (CID 45239112) is N-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for N-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for N-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine is COCCCNc1nc2nonc2nc1N1CCCC(CN2CCCC2)C1.
What is the InChIKey of N-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
The InChIKey is PWEUARTUBMAVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O2/c1-26-11-5-7-19-17-18(21-16-15(20-17)22-27-23-16)25-10-4-6-14(13-25)12-24-8-2-3-9-24/h14H,2-13H2,1H3,(H,19,20,22).
What are the key properties of N-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine?
N-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine has a molecular weight of 375.48 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-5-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 45239112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).