3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide

C40H55N7O6 — CID 142313469

About 3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide

3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide (PubChem CID 142313469) has the molecular formula C40H55N7O6 and a molecular weight of 729.92 g/mol. Its IUPAC name is 3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide
• PubChem CID: 142313469
• Molecular Formula: C40H55N7O6
• Molecular Weight: 729.92 g/mol
• Exact Mass: 729.42
• IUPAC Name: 3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide
• SMILES: CNc1c(O)ccc(C(O)CNCCN(C)C(=O)CCOCCc2cccc(CN3CCC4(CC3)CN(c3ncccc3N)CCO4)c2)c1/C=C\C=O
• InChI: InChI=1S/C40H55N7O6/c1-42-38-33(8-5-22-48)32(10-11-35(38)49)36(50)27-43-17-20-45(2)37(51)13-24-52-23-12-30-6-3-7-31(26-30)28-46-18-14-40(15-19-46)29-47(21-25-53-40)39-34(41)9-4-16-44-39/h3-11,16,22,26,36,42-43,49-50H,12-15,17-21,23-25,27-29,41H2,1-2H3/b8-5-
• InChIKey: BKUBUHPMPBSFHU-YVMONPNESA-N
• XLogP: 3.23
• TPSA: 165.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.92
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide?

The IUPAC name of 3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide (CID 142313469) is 3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide.

What is the SMILES notation for 3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide?

The canonical SMILES for 3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide is CNc1c(O)ccc(C(O)CNCCN(C)C(=O)CCOCCc2cccc(CN3CCC4(CC3)CN(c3ncccc3N)CCO4)c2)c1/C=C\C=O.

What is the InChIKey of 3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide?

The InChIKey is BKUBUHPMPBSFHU-YVMONPNESA-N. The full InChI is InChI=1S/C40H55N7O6/c1-42-38-33(8-5-22-48)32(10-11-35(38)49)36(50)27-43-17-20-45(2)37(51)13-24-52-23-12-30-6-3-7-31(26-30)28-46-18-14-40(15-19-46)29-47(21-25-53-40)39-34(41)9-4-16-44-39/h3-11,16,22,26,36,42-43,49-50H,12-15,17-21,23-25,27-29,41H2,1-2H3/b8-5-.

What are the key properties of 3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide?

3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide has a molecular weight of 729.92 g/mol, XLogP of 3.23, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide is sourced from PubChem (CID 142313469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).