4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid

C28H33N5O4 — CID 140578876

IUPAC4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
SMILESCC(Oc1ccc(-c2ccc3c(c2)CN[C@H](C(=O)N2CCC[C@H]2C#N)C3)cn1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C28H33N5O4/c1-18(19-8-11-32(12-9-19)28(35)36)37-26-7-6-22(16-31-26)20-4-5-21-14-25(30-17-23(21)13-20)27(34)33-10-2-3-24(33)15-29/h4-7,13,16,18-19,24-25,30H,2-3,8-12,14,17H2,1H3,(H,35,36)/t18?,24-,25-/m0/s1
InChIKeyBLBCQPDLUKLSPB-MQTLACETSA-N
MW503.60 g/mol
LogP3.43
Rot. Bonds5

About 4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid

4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid (PubChem CID 140578876) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
PubChem CID140578876
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
SMILESCC(Oc1ccc(-c2ccc3c(c2)CN[C@H](C(=O)N2CCC[C@H]2C#N)C3)cn1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C28H33N5O4/c1-18(19-8-11-32(12-9-19)28(35)36)37-26-7-6-22(16-31-26)20-4-5-21-14-25(30-17-23(21)13-20)27(34)33-10-2-3-24(33)15-29/h4-7,13,16,18-19,24-25,30H,2-3,8-12,14,17H2,1H3,(H,35,36)/t18?,24-,25-/m0/s1
InChIKeyBLBCQPDLUKLSPB-MQTLACETSA-N
XLogP3.43
TPSA118.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid (CID 140578876) is 4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid is CC(Oc1ccc(-c2ccc3c(c2)CN[C@H](C(=O)N2CCC[C@H]2C#N)C3)cn1)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid?
The InChIKey is BLBCQPDLUKLSPB-MQTLACETSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-18(19-8-11-32(12-9-19)28(35)36)37-26-7-6-22(16-31-26)20-4-5-21-14-25(30-17-23(21)13-20)27(34)33-10-2-3-24(33)15-29/h4-7,13,16,18-19,24-25,30H,2-3,8-12,14,17H2,1H3,(H,35,36)/t18?,24-,25-/m0/s1.
What are the key properties of 4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid?
4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid has a molecular weight of 503.60 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 140578876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).