2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid

C19H28N4O3 — CID 70771651

IUPAC2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
SMILESCc1cccc(CN2CCN(C)C3(CCC(=O)N(CC(=O)O)CC3)C2)n1
InChIInChI=1S/C19H28N4O3/c1-15-4-3-5-16(20-15)12-22-11-10-21(2)19(14-22)7-6-17(24)23(9-8-19)13-18(25)26/h3-5H,6-14H2,1-2H3,(H,25,26)
InChIKeyTWXORTAPGHGOKS-UHFFFAOYSA-N
MW360.46 g/mol
LogP0.97
Rot. Bonds4

About 2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid

2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid (PubChem CID 70771651) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
PubChem CID70771651
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
SMILESCc1cccc(CN2CCN(C)C3(CCC(=O)N(CC(=O)O)CC3)C2)n1
InChIInChI=1S/C19H28N4O3/c1-15-4-3-5-16(20-15)12-22-11-10-21(2)19(14-22)7-6-17(24)23(9-8-19)13-18(25)26/h3-5H,6-14H2,1-2H3,(H,25,26)
InChIKeyTWXORTAPGHGOKS-UHFFFAOYSA-N
XLogP0.97
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
The IUPAC name of 2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid (CID 70771651) is 2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid is Cc1cccc(CN2CCN(C)C3(CCC(=O)N(CC(=O)O)CC3)C2)n1.
What is the InChIKey of 2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
The InChIKey is TWXORTAPGHGOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-15-4-3-5-16(20-15)12-22-11-10-21(2)19(14-22)7-6-17(24)23(9-8-19)13-18(25)26/h3-5H,6-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid has a molecular weight of 360.46 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-[(6-methyl-2-pyridinyl)methyl]-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid is sourced from PubChem (CID 70771651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).