1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea

C39H66N14O2 — CID 142295418

IUPAC1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea
SMILESCC1CC(NCCCN(C)C)NC(NC(=O)Nc2ccc3c(c2)CC(CN(C)CCNC2CC(C)NC(NC(=O)Nc4ccc5c(c4)CCCN5)N2)CN3)N1
InChIInChI=1S/C39H66N14O2/c1-25-18-34(41-14-7-16-52(3)4)48-36(44-25)50-39(55)47-31-10-12-33-29(22-31)20-27(23-43-33)24-53(5)17-15-42-35-19-26(2)45-37(49-35)51-38(54)46-30-9-11-32-28(21-30)8-6-13-40-32/h9-12,21-22,25-27,34-37,40-45,48-49H,6-8,13-20,23-24H2,1-5H3,(H2,46,51,54)(H2,47,50,55)
InChIKeyAGVJJIRDYBACIO-UHFFFAOYSA-N
MW763.05 g/mol
LogP1.80
Rot. Bonds15

About 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea

1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea (PubChem CID 142295418) has the molecular formula C39H66N14O2 and a molecular weight of 763.05 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea
PubChem CID142295418
Molecular FormulaC39H66N14O2
Molecular Weight763.05 g/mol
Exact Mass762.55
IUPAC Name1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea
SMILESCC1CC(NCCCN(C)C)NC(NC(=O)Nc2ccc3c(c2)CC(CN(C)CCNC2CC(C)NC(NC(=O)Nc4ccc5c(c4)CCCN5)N2)CN3)N1
InChIInChI=1S/C39H66N14O2/c1-25-18-34(41-14-7-16-52(3)4)48-36(44-25)50-39(55)47-31-10-12-33-29(22-31)20-27(23-43-33)24-53(5)17-15-42-35-19-26(2)45-37(49-35)51-38(54)46-30-9-11-32-28(21-30)8-6-13-40-32/h9-12,21-22,25-27,34-37,40-45,48-49H,6-8,13-20,23-24H2,1-5H3,(H2,46,51,54)(H2,47,50,55)
InChIKeyAGVJJIRDYBACIO-UHFFFAOYSA-N
XLogP1.80
TPSA184.98 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.05
LogP ≤ 51.80
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea with MolForge

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Related Compounds

1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 145147122
1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 134297564
1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297482
1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 134297461
N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 134297624
1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297509
1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297686
1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145146933
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297433
1-cyclopropyl-3-(1,2,3,4-tetrahydroquinolin-6-yl)urea
CID 62698159
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 145147032
1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145147169

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea?
The IUPAC name of 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea (CID 142295418) is 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea is CC1CC(NCCCN(C)C)NC(NC(=O)Nc2ccc3c(c2)CC(CN(C)CCNC2CC(C)NC(NC(=O)Nc4ccc5c(c4)CCCN5)N2)CN3)N1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea?
The InChIKey is AGVJJIRDYBACIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N14O2/c1-25-18-34(41-14-7-16-52(3)4)48-36(44-25)50-39(55)47-31-10-12-33-29(22-31)20-27(23-43-33)24-53(5)17-15-42-35-19-26(2)45-37(49-35)51-38(54)46-30-9-11-32-28(21-30)8-6-13-40-32/h9-12,21-22,25-27,34-37,40-45,48-49H,6-8,13-20,23-24H2,1-5H3,(H2,46,51,54)(H2,47,50,55).
What are the key properties of 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea?
1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea has a molecular weight of 763.05 g/mol, XLogP of 1.80, 15 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-[[methyl-[2-[[6-methyl-2-(1,2,3,4-tetrahydroquinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]ethyl]amino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl]urea is sourced from PubChem (CID 142295418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).