N-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide

C37H64N6 — CID 155070636

IUPACN-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide
SMILESC/C=C\C=C\[C@H](CN(CCC)C/C1=N/CCCC(C/C=C\CC2C=CC(C)(CN/C(CC)=N/C)C2C)/C=C\[C@@H](C)N1)NC
InChIInChI=1S/C37H64N6/c1-9-12-13-20-34(38-7)27-43(26-10-2)28-36-40-25-16-18-32(22-21-30(4)42-36)17-14-15-19-33-23-24-37(6,31(33)5)29-41-35(11-3)39-8/h9,12-15,20-24,30-34,38H,10-11,16-19,25-29H2,1-8H3,(H,39,41)(H,40,42)/b12-9-,15-14-,20-13+,22-21-/t30-,31?,32?,33?,34-,37?/m1/s1
InChIKeyQJIINKLESSSTMU-XHCSQOIRSA-N
MW592.96 g/mol
LogP6.95
Rot. Bonds16

About N-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide

N-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide (PubChem CID 155070636) has the molecular formula C37H64N6 and a molecular weight of 592.96 g/mol. Its IUPAC name is N-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide.

Molecular Properties

Compound NameN-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide
PubChem CID155070636
Molecular FormulaC37H64N6
Molecular Weight592.96 g/mol
Exact Mass592.52
IUPAC NameN-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide
SMILESC/C=C\C=C\[C@H](CN(CCC)C/C1=N/CCCC(C/C=C\CC2C=CC(C)(CN/C(CC)=N/C)C2C)/C=C\[C@@H](C)N1)NC
InChIInChI=1S/C37H64N6/c1-9-12-13-20-34(38-7)27-43(26-10-2)28-36-40-25-16-18-32(22-21-30(4)42-36)17-14-15-19-33-23-24-37(6,31(33)5)29-41-35(11-3)39-8/h9,12-15,20-24,30-34,38H,10-11,16-19,25-29H2,1-8H3,(H,39,41)(H,40,42)/b12-9-,15-14-,20-13+,22-21-/t30-,31?,32?,33?,34-,37?/m1/s1
InChIKeyQJIINKLESSSTMU-XHCSQOIRSA-N
XLogP6.95
TPSA64.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.96
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide?
The IUPAC name of N-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide (CID 155070636) is N-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide.
What is the SMILES notation for N-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide?
The canonical SMILES for N-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide is C/C=C\C=C\[C@H](CN(CCC)C/C1=N/CCCC(C/C=C\CC2C=CC(C)(CN/C(CC)=N/C)C2C)/C=C\[C@@H](C)N1)NC.
What is the InChIKey of N-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide?
The InChIKey is QJIINKLESSSTMU-XHCSQOIRSA-N. The full InChI is InChI=1S/C37H64N6/c1-9-12-13-20-34(38-7)27-43(26-10-2)28-36-40-25-16-18-32(22-21-30(4)42-36)17-14-15-19-33-23-24-37(6,31(33)5)29-41-35(11-3)39-8/h9,12-15,20-24,30-34,38H,10-11,16-19,25-29H2,1-8H3,(H,39,41)(H,40,42)/b12-9-,15-14-,20-13+,22-21-/t30-,31?,32?,33?,34-,37?/m1/s1.
What are the key properties of N-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide?
N-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide has a molecular weight of 592.96 g/mol, XLogP of 6.95, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide is sourced from PubChem (CID 155070636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).