2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid

C27H37N3O3 — CID 145227275

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(-c2ccc(CN3CCOCC3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C27H37N3O3/c1-19-23(17-24(31)32)26(30-11-9-27(3,4)10-12-30)25(20(2)28-19)22-7-5-21(6-8-22)18-29-13-15-33-16-14-29/h5-8H,9-18H2,1-4H3,(H,31,32)
InChIKeyNKOJNWDAQXMQGN-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.45
Rot. Bonds6

About 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid (PubChem CID 145227275) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid
PubChem CID145227275
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(-c2ccc(CN3CCOCC3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C27H37N3O3/c1-19-23(17-24(31)32)26(30-11-9-27(3,4)10-12-30)25(20(2)28-19)22-7-5-21(6-8-22)18-29-13-15-33-16-14-29/h5-8H,9-18H2,1-4H3,(H,31,32)
InChIKeyNKOJNWDAQXMQGN-UHFFFAOYSA-N
XLogP4.45
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid (CID 145227275) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid is Cc1nc(C)c(-c2ccc(CN3CCOCC3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid?
The InChIKey is NKOJNWDAQXMQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-19-23(17-24(31)32)26(30-11-9-27(3,4)10-12-30)25(20(2)28-19)22-7-5-21(6-8-22)18-29-13-15-33-16-14-29/h5-8H,9-18H2,1-4H3,(H,31,32).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid has a molecular weight of 451.61 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 145227275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).