2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide

C22H38N4O4 — CID 155979279

IUPAC2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide
SMILESCOCCNC(=O)C[C@@H]1OC[C@@H]2[C@H]1[C@H](CC(=O)NC1CC1)CN2C1CCN(C)CC1
InChIInChI=1S/C22H38N4O4/c1-25-8-5-17(6-9-25)26-13-15(11-21(28)24-16-3-4-16)22-18(26)14-30-19(22)12-20(27)23-7-10-29-2/h15-19,22H,3-14H2,1-2H3,(H,23,27)(H,24,28)/t15-,18-,19+,22-/m1/s1
InChIKeyIHIDQEYMWKFQCQ-HCBXPFHNSA-N
MW422.57 g/mol
LogP0.22
Rot. Bonds9

About 2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide

2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide (PubChem CID 155979279) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide
PubChem CID155979279
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Name2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide
SMILESCOCCNC(=O)C[C@@H]1OC[C@@H]2[C@H]1[C@H](CC(=O)NC1CC1)CN2C1CCN(C)CC1
InChIInChI=1S/C22H38N4O4/c1-25-8-5-17(6-9-25)26-13-15(11-21(28)24-16-3-4-16)22-18(26)14-30-19(22)12-20(27)23-7-10-29-2/h15-19,22H,3-14H2,1-2H3,(H,23,27)(H,24,28)/t15-,18-,19+,22-/m1/s1
InChIKeyIHIDQEYMWKFQCQ-HCBXPFHNSA-N
XLogP0.22
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide (CID 155979279) is 2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide is COCCNC(=O)C[C@@H]1OC[C@@H]2[C@H]1[C@H](CC(=O)NC1CC1)CN2C1CCN(C)CC1.
What is the InChIKey of 2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide?
The InChIKey is IHIDQEYMWKFQCQ-HCBXPFHNSA-N. The full InChI is InChI=1S/C22H38N4O4/c1-25-8-5-17(6-9-25)26-13-15(11-21(28)24-16-3-4-16)22-18(26)14-30-19(22)12-20(27)23-7-10-29-2/h15-19,22H,3-14H2,1-2H3,(H,23,27)(H,24,28)/t15-,18-,19+,22-/m1/s1.
What are the key properties of 2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide?
2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide has a molecular weight of 422.57 g/mol, XLogP of 0.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR,4S,6aS)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-1-(1-methylpiperidin-4-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 155979279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).