1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid

C24H30N4O5 — CID 175808002

IUPAC1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)C3(C(=O)O)CCCC3)n2)C1
InChIInChI=1S/C24H30N4O5/c1-2-32-18-9-3-4-10-19(18)33-17-8-7-13-28(16-17)21-15-25-14-20(26-21)27-22(29)24(23(30)31)11-5-6-12-24/h3-4,9-10,14-15,17H,2,5-8,11-13,16H2,1H3,(H,30,31)(H,26,27,29)/t17-/m1/s1
InChIKeyXQHGHZQWAMIMIU-QGZVFWFLSA-N
MW454.53 g/mol
LogP3.51
Rot. Bonds8

About 1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid

1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 175808002) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID175808002
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)C3(C(=O)O)CCCC3)n2)C1
InChIInChI=1S/C24H30N4O5/c1-2-32-18-9-3-4-10-19(18)33-17-8-7-13-28(16-17)21-15-25-14-20(26-21)27-22(29)24(23(30)31)11-5-6-12-24/h3-4,9-10,14-15,17H,2,5-8,11-13,16H2,1H3,(H,30,31)(H,26,27,29)/t17-/m1/s1
InChIKeyXQHGHZQWAMIMIU-QGZVFWFLSA-N
XLogP3.51
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 156541147
2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid
CID 156541353
4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 156541628
4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid
CID 156541501
2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid
CID 156541338
N-[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-2-methyl-2-phenylpropanamide
CID 156541554
N-[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-4-methoxybenzamide
CID 156541623
2-[4-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethoxy]phenyl]acetic acid
CID 156541428
4-[3-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-3-oxopropyl]-2-methylbenzoic acid
CID 156541358
4-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
CID 156541437
N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 156541466
1-[6-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
CID 156540886

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid (CID 175808002) is 1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid is CCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)C3(C(=O)O)CCCC3)n2)C1.
What is the InChIKey of 1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is XQHGHZQWAMIMIU-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-2-32-18-9-3-4-10-19(18)33-17-8-7-13-28(16-17)21-15-25-14-20(26-21)27-22(29)24(23(30)31)11-5-6-12-24/h3-4,9-10,14-15,17H,2,5-8,11-13,16H2,1H3,(H,30,31)(H,26,27,29)/t17-/m1/s1.
What are the key properties of 1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 175808002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).