N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide

C42H55N5O7 — CID 118122775

About N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide

N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide (PubChem CID 118122775) has the molecular formula C42H55N5O7 and a molecular weight of 741.93 g/mol. Its IUPAC name is N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide.

Molecular Properties

• Compound Name: N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide
• PubChem CID: 118122775
• Molecular Formula: C42H55N5O7
• Molecular Weight: 741.93 g/mol
• Exact Mass: 741.41
• IUPAC Name: N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide
• SMILES: C=C1C(N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2ccc(NC(=O)CC(=O)NC3C4CN5CC3CN(C4)C5)cc2)OC1=O
• InChI: InChI=1S/C42H55N5O7/c1-26-33(41(2)11-10-36(49)42(3,24-48)35(41)18-34(26)47-12-14-53-15-13-47)9-6-28-17-32(54-40(28)52)16-27-4-7-31(8-5-27)43-37(50)19-38(51)44-39-29-20-45-22-30(39)23-46(21-29)25-45/h4-9,16-17,29-30,33-36,39,48-49H,1,10-15,18-25H2,2-3H3,(H,43,50)(H,44,51)/b9-6+,32-16+/t29?,30?,33?,34?,35?,36-,39?,41-,42+/m1/s1
• InChIKey: YNBVQJCPHJNCRD-BIQHCETKSA-N
• XLogP: 2.77
• TPSA: 143.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.93
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide?

The IUPAC name of N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide (CID 118122775) is N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide.

What is the SMILES notation for N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide?

The canonical SMILES for N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide is C=C1C(N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2ccc(NC(=O)CC(=O)NC3C4CN5CC3CN(C4)C5)cc2)OC1=O.

What is the InChIKey of N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide?

The InChIKey is YNBVQJCPHJNCRD-BIQHCETKSA-N. The full InChI is InChI=1S/C42H55N5O7/c1-26-33(41(2)11-10-36(49)42(3,24-48)35(41)18-34(26)47-12-14-53-15-13-47)9-6-28-17-32(54-40(28)52)16-27-4-7-31(8-5-27)43-37(50)19-38(51)44-39-29-20-45-22-30(39)23-46(21-29)25-45/h4-9,16-17,29-30,33-36,39,48-49H,1,10-15,18-25H2,2-3H3,(H,43,50)(H,44,51)/b9-6+,32-16+/t29?,30?,33?,34?,35?,36-,39?,41-,42+/m1/s1.

What are the key properties of N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide?

N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide has a molecular weight of 741.93 g/mol, XLogP of 2.77, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[(E)-[4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]phenyl]-N-(1,3-diazatricyclo[3.3.1.13,7]decan-6-yl)propanediamide is sourced from PubChem (CID 118122775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).