2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid

C19H25N3O4 — CID 86284128

IUPAC2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
SMILESO=C(O)CN1CC2(CCC1=O)CCN(C(=O)CCc1ccncc1)CC2
InChIInChI=1S/C19H25N3O4/c23-16(2-1-15-4-9-20-10-5-15)21-11-7-19(8-12-21)6-3-17(24)22(14-19)13-18(25)26/h4-5,9-10H,1-3,6-8,11-14H2,(H,25,26)
InChIKeyLSHYWSSYEWCOTN-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.33
Rot. Bonds5

About 2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid

2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid (PubChem CID 86284128) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
PubChem CID86284128
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
SMILESO=C(O)CN1CC2(CCC1=O)CCN(C(=O)CCc1ccncc1)CC2
InChIInChI=1S/C19H25N3O4/c23-16(2-1-15-4-9-20-10-5-15)21-11-7-19(8-12-21)6-3-17(24)22(14-19)13-18(25)26/h4-5,9-10H,1-3,6-8,11-14H2,(H,25,26)
InChIKeyLSHYWSSYEWCOTN-UHFFFAOYSA-N
XLogP1.33
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97141482
2-[9-[3-(4-methylphenyl)propanoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
CID 72928019
9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 98896397
2-(2-hydroxyethyl)-8-(3-pyridin-4-ylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72874354
9-(2-morpholin-4-ylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72896232
N,N-diethyl-3-oxo-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 72918249
9-(2-hydroxy-3-methylbutanoyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72874579
9-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72843227
1-(3-pyridin-4-ylpropanoyl)piperidin-4-one
CID 82475134
9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72872525
9-[2-(2-oxopyrimidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72850315
9-[(3R)-1-methylpyrrolidine-3-carbonyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97148800

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid (CID 86284128) is 2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid is O=C(O)CN1CC2(CCC1=O)CCN(C(=O)CCc1ccncc1)CC2.
What is the InChIKey of 2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid?
The InChIKey is LSHYWSSYEWCOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c23-16(2-1-15-4-9-20-10-5-15)21-11-7-19(8-12-21)6-3-17(24)22(14-19)13-18(25)26/h4-5,9-10H,1-3,6-8,11-14H2,(H,25,26).
What are the key properties of 2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid?
2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid has a molecular weight of 359.43 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid is sourced from PubChem (CID 86284128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).