2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid

C22H32N4O3 — CID 10318813

IUPAC2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid
SMILESO=C(O)CN1CCC2(CCC(C(=O)N3CCN(c4ccncc4)CC3)CC2)CC1
InChIInChI=1S/C22H32N4O3/c27-20(28)17-24-11-7-22(8-12-24)5-1-18(2-6-22)21(29)26-15-13-25(14-16-26)19-3-9-23-10-4-19/h3-4,9-10,18H,1-2,5-8,11-17H2,(H,27,28)
InChIKeyYBNJLYBKNGJHKC-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.09
Rot. Bonds4

About 2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid

2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid (PubChem CID 10318813) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid
PubChem CID10318813
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid
SMILESO=C(O)CN1CCC2(CCC(C(=O)N3CCN(c4ccncc4)CC3)CC2)CC1
InChIInChI=1S/C22H32N4O3/c27-20(28)17-24-11-7-22(8-12-24)5-1-18(2-6-22)21(29)26-15-13-25(14-16-26)19-3-9-23-10-4-19/h3-4,9-10,18H,1-2,5-8,11-17H2,(H,27,28)
InChIKeyYBNJLYBKNGJHKC-UHFFFAOYSA-N
XLogP2.09
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid?
The IUPAC name of 2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid (CID 10318813) is 2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid.
What is the SMILES notation for 2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid?
The canonical SMILES for 2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid is O=C(O)CN1CCC2(CCC(C(=O)N3CCN(c4ccncc4)CC3)CC2)CC1.
What is the InChIKey of 2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid?
The InChIKey is YBNJLYBKNGJHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c27-20(28)17-24-11-7-22(8-12-24)5-1-18(2-6-22)21(29)26-15-13-25(14-16-26)19-3-9-23-10-4-19/h3-4,9-10,18H,1-2,5-8,11-17H2,(H,27,28).
What are the key properties of 2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid?
2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid has a molecular weight of 400.52 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-3-azaspiro[5.5]undecan-3-yl]acetic acid is sourced from PubChem (CID 10318813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).