(3R,4S)-N-[(2E,3E,5E,7Z)-4,5-bis(ethenyl)-2-(5-methoxypentylidene)nona-3,5,7-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C34H47N3O3 — CID 118282128

About (3R,4S)-N-[(2E,3E,5E,7Z)-4,5-bis(ethenyl)-2-(5-methoxypentylidene)nona-3,5,7-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3R,4S)-N-[(2E,3E,5E,7Z)-4,5-bis(ethenyl)-2-(5-methoxypentylidene)nona-3,5,7-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 118282128) has the molecular formula C34H47N3O3 and a molecular weight of 545.77 g/mol. Its IUPAC name is (3R,4S)-N-[(2E,3E,5E,7Z)-4,5-bis(ethenyl)-2-(5-methoxypentylidene)nona-3,5,7-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[(2E,3E,5E,7Z)-4,5-bis(ethenyl)-2-(5-methoxypentylidene)nona-3,5,7-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• PubChem CID: 118282128
• Molecular Formula: C34H47N3O3
• Molecular Weight: 545.77 g/mol
• Exact Mass: 545.36
• IUPAC Name: (3R,4S)-N-[(2E,3E,5E,7Z)-4,5-bis(ethenyl)-2-(5-methoxypentylidene)nona-3,5,7-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• SMILES: C=CC(=C\C=C/C)/C(C=C)=C/C(=C\CCCCOC)CN(C(=O)[C@H]1CNCC[C@@H]1c1ccn(C)c(=O)c1)C1CC1
• InChI: InChI=1S/C34H47N3O3/c1-6-9-14-27(7-2)28(8-3)22-26(13-11-10-12-21-40-5)25-37(30-15-16-30)34(39)32-24-35-19-17-31(32)29-18-20-36(4)33(38)23-29/h6-9,13-14,18,20,22-23,30-32,35H,2-3,10-12,15-17,19,21,24-25H2,1,4-5H3/b9-6-,26-13+,27-14+,28-22+/t31-,32+/m1/s1
• InChIKey: VLGFIDMNSOUNSR-JXVDTYPOSA-N
• XLogP: 5.61
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.77
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(2E,3E,5E,7Z)-4,5-bis(ethenyl)-2-(5-methoxypentylidene)nona-3,5,7-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-[(2E,3E,5E,7Z)-4,5-bis(ethenyl)-2-(5-methoxypentylidene)nona-3,5,7-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 118282128) is (3R,4S)-N-[(2E,3E,5E,7Z)-4,5-bis(ethenyl)-2-(5-methoxypentylidene)nona-3,5,7-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-[(2E,3E,5E,7Z)-4,5-bis(ethenyl)-2-(5-methoxypentylidene)nona-3,5,7-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-[(2E,3E,5E,7Z)-4,5-bis(ethenyl)-2-(5-methoxypentylidene)nona-3,5,7-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is C=CC(=C\C=C/C)/C(C=C)=C/C(=C\CCCCOC)CN(C(=O)[C@H]1CNCC[C@@H]1c1ccn(C)c(=O)c1)C1CC1.

What is the InChIKey of (3R,4S)-N-[(2E,3E,5E,7Z)-4,5-bis(ethenyl)-2-(5-methoxypentylidene)nona-3,5,7-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The InChIKey is VLGFIDMNSOUNSR-JXVDTYPOSA-N. The full InChI is InChI=1S/C34H47N3O3/c1-6-9-14-27(7-2)28(8-3)22-26(13-11-10-12-21-40-5)25-37(30-15-16-30)34(39)32-24-35-19-17-31(32)29-18-20-36(4)33(38)23-29/h6-9,13-14,18,20,22-23,30-32,35H,2-3,10-12,15-17,19,21,24-25H2,1,4-5H3/b9-6-,26-13+,27-14+,28-22+/t31-,32+/m1/s1.

What are the key properties of (3R,4S)-N-[(2E,3E,5E,7Z)-4,5-bis(ethenyl)-2-(5-methoxypentylidene)nona-3,5,7-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

(3R,4S)-N-[(2E,3E,5E,7Z)-4,5-bis(ethenyl)-2-(5-methoxypentylidene)nona-3,5,7-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 545.77 g/mol, XLogP of 5.61, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[(2E,3E,5E,7Z)-4,5-bis(ethenyl)-2-(5-methoxypentylidene)nona-3,5,7-trienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 118282128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).