N-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine

C30H34N6O2 — CID 169092459

IUPACN-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESc1cc(NC2CCC3(CC2)OCCO3)cc(N2CCC(n3cc(-c4cnc5ccccc5n4)cn3)CC2)c1
InChIInChI=1S/C30H34N6O2/c1-2-7-28-27(6-1)31-20-29(34-28)22-19-32-36(21-22)25-10-14-35(15-11-25)26-5-3-4-24(18-26)33-23-8-12-30(13-9-23)37-16-17-38-30/h1-7,18-21,23,25,33H,8-17H2
InChIKeyDIDLGQJXSYGWGE-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.43
Rot. Bonds5

About N-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine

N-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 169092459) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID169092459
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC NameN-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESc1cc(NC2CCC3(CC2)OCCO3)cc(N2CCC(n3cc(-c4cnc5ccccc5n4)cn3)CC2)c1
InChIInChI=1S/C30H34N6O2/c1-2-7-28-27(6-1)31-20-29(34-28)22-19-32-36(21-22)25-10-14-35(15-11-25)26-5-3-4-24(18-26)33-23-8-12-30(13-9-23)37-16-17-38-30/h1-7,18-21,23,25,33H,8-17H2
InChIKeyDIDLGQJXSYGWGE-UHFFFAOYSA-N
XLogP5.43
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine (CID 169092459) is N-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine is c1cc(NC2CCC3(CC2)OCCO3)cc(N2CCC(n3cc(-c4cnc5ccccc5n4)cn3)CC2)c1.
What is the InChIKey of N-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is DIDLGQJXSYGWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-2-7-28-27(6-1)31-20-29(34-28)22-19-32-36(21-22)25-10-14-35(15-11-25)26-5-3-4-24(18-26)33-23-8-12-30(13-9-23)37-16-17-38-30/h1-7,18-21,23,25,33H,8-17H2.
What are the key properties of N-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine?
N-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 510.64 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]phenyl]-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 169092459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).