(2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C22H33N3O6 — CID 155880750

IUPAC(2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2cccc(OC)c2OC)CC1
InChIInChI=1S/C22H33N3O6/c1-29-12-9-23-21(27)18-13-16(26)14-25(18)15-7-10-24(11-8-15)22(28)17-5-4-6-19(30-2)20(17)31-3/h4-6,15-16,18,26H,7-14H2,1-3H3,(H,23,27)/t16-,18+/m1/s1
InChIKeyDWBZLBVJHHGRGF-AEFFLSMTSA-N
MW435.52 g/mol
LogP0.51
Rot. Bonds8

About (2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 155880750) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID155880750
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name(2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2cccc(OC)c2OC)CC1
InChIInChI=1S/C22H33N3O6/c1-29-12-9-23-21(27)18-13-16(26)14-25(18)15-7-10-24(11-8-15)22(28)17-5-4-6-19(30-2)20(17)31-3/h4-6,15-16,18,26H,7-14H2,1-3H3,(H,23,27)/t16-,18+/m1/s1
InChIKeyDWBZLBVJHHGRGF-AEFFLSMTSA-N
XLogP0.51
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 110197431
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197433
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197452
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197432
(2S,4R)-4-hydroxy-N-(2-methoxyethyl)-1-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197462
(2,3-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119647989
N-(3-methoxypropyl)-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 17465957
N-(2-methoxyethyl)-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 51239971
[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 63396306
2-methoxy-N-[1-(naphthalene-1-carbonyl)piperidin-4-yl]benzamide
CID 108549225
3-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 121160226
[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 155880750) is (2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@@H](O)CN1C1CCN(C(=O)c2cccc(OC)c2OC)CC1.
What is the InChIKey of (2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is DWBZLBVJHHGRGF-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-29-12-9-23-21(27)18-13-16(26)14-25(18)15-7-10-24(11-8-15)22(28)17-5-4-6-19(30-2)20(17)31-3/h4-6,15-16,18,26H,7-14H2,1-3H3,(H,23,27)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-4-hydroxy-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155880750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).