N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide

C45H66N6O5 — CID 134394743

About N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide

N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide (PubChem CID 134394743) has the molecular formula C45H66N6O5 and a molecular weight of 771.06 g/mol. Its IUPAC name is N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide
• PubChem CID: 134394743
• Molecular Formula: C45H66N6O5
• Molecular Weight: 771.06 g/mol
• Exact Mass: 770.51
• IUPAC Name: N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide
• SMILES: CCCN(CC1(C)CCN(Cc2cccc(CCOCCC(=O)N(C)CCNCC(O)c3ccc(O)c(NC)c3/C=C\C=O)c2)CC1)c1cc(C(C)C)ccn1
• InChI: InChI=1S/C45H66N6O5/c1-7-22-51(42-30-37(34(2)3)15-20-48-42)33-45(4)18-23-50(24-19-45)32-36-11-8-10-35(29-36)16-27-56-28-17-43(55)49(6)25-21-47-31-41(54)38-13-14-40(53)44(46-5)39(38)12-9-26-52/h8-15,20,26,29-30,34,41,46-47,53-54H,7,16-19,21-25,27-28,31-33H2,1-6H3/b12-9-
• InChIKey: QIQOGRJPOUDPIC-XFXZXTDPSA-N
• XLogP: 6.41
• TPSA: 130.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.06
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide?

The IUPAC name of N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide (CID 134394743) is N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide.

What is the SMILES notation for N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide?

The canonical SMILES for N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide is CCCN(CC1(C)CCN(Cc2cccc(CCOCCC(=O)N(C)CCNCC(O)c3ccc(O)c(NC)c3/C=C\C=O)c2)CC1)c1cc(C(C)C)ccn1.

What is the InChIKey of N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide?

The InChIKey is QIQOGRJPOUDPIC-XFXZXTDPSA-N. The full InChI is InChI=1S/C45H66N6O5/c1-7-22-51(42-30-37(34(2)3)15-20-48-42)33-45(4)18-23-50(24-19-45)32-36-11-8-10-35(29-36)16-27-56-28-17-43(55)49(6)25-21-47-31-41(54)38-13-14-40(53)44(46-5)39(38)12-9-26-52/h8-15,20,26,29-30,34,41,46-47,53-54H,7,16-19,21-25,27-28,31-33H2,1-6H3/b12-9-.

What are the key properties of N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide?

N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide has a molecular weight of 771.06 g/mol, XLogP of 6.41, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide is sourced from PubChem (CID 134394743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).