(2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid

C28H37N3O2 — CID 157242341

IUPAC(2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1ccccc1)N1CCC(N2CCC(Cc3ccc4c(n3)CCCC4)CC2)CC1
InChIInChI=1S/C28H37N3O2/c32-28(33)27(23-7-2-1-3-8-23)31-18-14-25(15-19-31)30-16-12-21(13-17-30)20-24-11-10-22-6-4-5-9-26(22)29-24/h1-3,7-8,10-11,21,25,27H,4-6,9,12-20H2,(H,32,33)/t27-/m0/s1
InChIKeyOUFSZUGZGSATCR-MHZLTWQESA-N
MW447.62 g/mol
LogP4.51
Rot. Bonds6

About (2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid

(2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid (PubChem CID 157242341) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid
PubChem CID157242341
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name(2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1ccccc1)N1CCC(N2CCC(Cc3ccc4c(n3)CCCC4)CC2)CC1
InChIInChI=1S/C28H37N3O2/c32-28(33)27(23-7-2-1-3-8-23)31-18-14-25(15-19-31)30-16-12-21(13-17-30)20-24-11-10-22-6-4-5-9-26(22)29-24/h1-3,7-8,10-11,21,25,27H,4-6,9,12-20H2,(H,32,33)/t27-/m0/s1
InChIKeyOUFSZUGZGSATCR-MHZLTWQESA-N
XLogP4.51
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid with MolForge

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Related Compounds

(2S)-2-phenyl-2-[(3R)-3-[4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]pyrazol-1-yl]pyrrolidin-1-yl]acetic acid
CID 157445255
(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
CID 146608952
(2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
CID 158164303
2-(4-benzylpiperidin-1-yl)-2-phenylacetic acid;hydrochloride
CID 118798723
2-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-2-phenylacetic acid
CID 136551428
(2R)-N-cyclopropyl-2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 94797745
(2R)-2-[(3R)-3-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]azetidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 157282425
methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 157053292
2-[4-hydroxy-4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid
CID 157239043
2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 158426747
2-(4-methylpiperidin-1-yl)-2-phenylacetic acid chloride
CID 53350421
2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312333

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid (CID 157242341) is (2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid is O=C(O)[C@H](c1ccccc1)N1CCC(N2CCC(Cc3ccc4c(n3)CCCC4)CC2)CC1.
What is the InChIKey of (2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid?
The InChIKey is OUFSZUGZGSATCR-MHZLTWQESA-N. The full InChI is InChI=1S/C28H37N3O2/c32-28(33)27(23-7-2-1-3-8-23)31-18-14-25(15-19-31)30-16-12-21(13-17-30)20-24-11-10-22-6-4-5-9-26(22)29-24/h1-3,7-8,10-11,21,25,27H,4-6,9,12-20H2,(H,32,33)/t27-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid?
(2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid has a molecular weight of 447.62 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-[4-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidin-1-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 157242341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).