2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide

C22H37N3O4 — CID 177180848

IUPAC2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide
SMILESC=C/C=C(\C=C/C)C(OCNC(=O)CNC=O)[C@@H](C)CC(OC)C1CCCN1C
InChIInChI=1S/C22H37N3O4/c1-6-9-18(10-7-2)22(29-16-24-21(27)14-23-15-26)17(3)13-20(28-5)19-11-8-12-25(19)4/h6-7,9-10,15,17,19-20,22H,1,8,11-14,16H2,2-5H3,(H,23,26)(H,24,27)/b10-7-,18-9+/t17-,19?,20?,22?/m0/s1
InChIKeyPJFYZIUCPQWWGO-VGLPSQNASA-N
MW407.56 g/mol
LogP2.02
Rot. Bonds14

About 2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide

2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide (PubChem CID 177180848) has the molecular formula C22H37N3O4 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide.

Molecular Properties

Compound Name2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide
PubChem CID177180848
Molecular FormulaC22H37N3O4
Molecular Weight407.56 g/mol
Exact Mass407.28
IUPAC Name2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide
SMILESC=C/C=C(\C=C/C)C(OCNC(=O)CNC=O)[C@@H](C)CC(OC)C1CCCN1C
InChIInChI=1S/C22H37N3O4/c1-6-9-18(10-7-2)22(29-16-24-21(27)14-23-15-26)17(3)13-20(28-5)19-11-8-12-25(19)4/h6-7,9-10,15,17,19-20,22H,1,8,11-14,16H2,2-5H3,(H,23,26)(H,24,27)/b10-7-,18-9+/t17-,19?,20?,22?/m0/s1
InChIKeyPJFYZIUCPQWWGO-VGLPSQNASA-N
XLogP2.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide?
The IUPAC name of 2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide (CID 177180848) is 2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide.
What is the SMILES notation for 2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide?
The canonical SMILES for 2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide is C=C/C=C(\C=C/C)C(OCNC(=O)CNC=O)[C@@H](C)CC(OC)C1CCCN1C.
What is the InChIKey of 2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide?
The InChIKey is PJFYZIUCPQWWGO-VGLPSQNASA-N. The full InChI is InChI=1S/C22H37N3O4/c1-6-9-18(10-7-2)22(29-16-24-21(27)14-23-15-26)17(3)13-20(28-5)19-11-8-12-25(19)4/h6-7,9-10,15,17,19-20,22H,1,8,11-14,16H2,2-5H3,(H,23,26)(H,24,27)/b10-7-,18-9+/t17-,19?,20?,22?/m0/s1.
What are the key properties of 2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide?
2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide has a molecular weight of 407.56 g/mol, XLogP of 2.02, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-N-[[(3S,5E)-1-methoxy-3-methyl-1-(1-methylpyrrolidin-2-yl)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]oxymethyl]acetamide is sourced from PubChem (CID 177180848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).