1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one

C30H46N6O — CID 163703708

IUPAC1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one
SMILESCC1=C(N2CCCC(=O)C2)C=C(N)N/C(=N/Cc2ccc(CNCCCNC3CCCCC3)cc2)CC1
InChIInChI=1S/C30H46N6O/c1-23-10-15-30(35-29(31)19-28(23)36-18-5-9-27(37)22-36)34-21-25-13-11-24(12-14-25)20-32-16-6-17-33-26-7-3-2-4-8-26/h11-14,19,26,32-33H,2-10,15-18,20-22,31H2,1H3,(H,34,35)
InChIKeyKDFKOMIJALRBCE-UHFFFAOYSA-N
MW506.74 g/mol
LogP4.11
Rot. Bonds10

About 1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one

1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one (PubChem CID 163703708) has the molecular formula C30H46N6O and a molecular weight of 506.74 g/mol. Its IUPAC name is 1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one.

Molecular Properties

Compound Name1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one
PubChem CID163703708
Molecular FormulaC30H46N6O
Molecular Weight506.74 g/mol
Exact Mass506.37
IUPAC Name1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one
SMILESCC1=C(N2CCCC(=O)C2)C=C(N)N/C(=N/Cc2ccc(CNCCCNC3CCCCC3)cc2)CC1
InChIInChI=1S/C30H46N6O/c1-23-10-15-30(35-29(31)19-28(23)36-18-5-9-27(37)22-36)34-21-25-13-11-24(12-14-25)20-32-16-6-17-33-26-7-3-2-4-8-26/h11-14,19,26,32-33H,2-10,15-18,20-22,31H2,1H3,(H,34,35)
InChIKeyKDFKOMIJALRBCE-UHFFFAOYSA-N
XLogP4.11
TPSA94.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.74
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one?
The IUPAC name of 1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one (CID 163703708) is 1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one.
What is the SMILES notation for 1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one?
The canonical SMILES for 1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one is CC1=C(N2CCCC(=O)C2)C=C(N)N/C(=N/Cc2ccc(CNCCCNC3CCCCC3)cc2)CC1.
What is the InChIKey of 1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one?
The InChIKey is KDFKOMIJALRBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O/c1-23-10-15-30(35-29(31)19-28(23)36-18-5-9-27(37)22-36)34-21-25-13-11-24(12-14-25)20-32-16-6-17-33-26-7-3-2-4-8-26/h11-14,19,26,32-33H,2-10,15-18,20-22,31H2,1H3,(H,34,35).
What are the key properties of 1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one?
1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one has a molecular weight of 506.74 g/mol, XLogP of 4.11, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylimino]-5-methyl-3,4-dihydro-1H-azocin-6-yl]piperidin-3-one is sourced from PubChem (CID 163703708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).