1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea

C26H45N7O — CID 134297509

IUPAC1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea
SMILESCC1CC(NCCCN)NC(NC(=O)Nc2ccc3c(c2)CCNC3C2CCCCCCC2)N1
InChIInChI=1S/C26H45N7O/c1-18-16-23(28-14-7-13-27)32-25(30-18)33-26(34)31-21-10-11-22-20(17-21)12-15-29-24(22)19-8-5-3-2-4-6-9-19/h10-11,17-19,23-25,28-30,32H,2-9,12-16,27H2,1H3,(H2,31,33,34)
InChIKeySNYANVHQZPOAIU-UHFFFAOYSA-N
MW471.69 g/mol
LogP2.87
Rot. Bonds7

About 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea

1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea (PubChem CID 134297509) has the molecular formula C26H45N7O and a molecular weight of 471.69 g/mol. Its IUPAC name is 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea.

Molecular Properties

Compound Name1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea
PubChem CID134297509
Molecular FormulaC26H45N7O
Molecular Weight471.69 g/mol
Exact Mass471.37
IUPAC Name1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea
SMILESCC1CC(NCCCN)NC(NC(=O)Nc2ccc3c(c2)CCNC3C2CCCCCCC2)N1
InChIInChI=1S/C26H45N7O/c1-18-16-23(28-14-7-13-27)32-25(30-18)33-26(34)31-21-10-11-22-20(17-21)12-15-29-24(22)19-8-5-3-2-4-6-9-19/h10-11,17-19,23-25,28-30,32H,2-9,12-16,27H2,1H3,(H2,31,33,34)
InChIKeySNYANVHQZPOAIU-UHFFFAOYSA-N
XLogP2.87
TPSA115.27 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 52.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 134297461
1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297482
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297433
2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 142295337
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-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145146933
1-(4-methoxyphenyl)-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
CID 145146938
1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145147169
1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea
CID 140900524
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 145147032
N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 166712507
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900601

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea?
The IUPAC name of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea (CID 134297509) is 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea.
What is the SMILES notation for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea?
The canonical SMILES for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea is CC1CC(NCCCN)NC(NC(=O)Nc2ccc3c(c2)CCNC3C2CCCCCCC2)N1.
What is the InChIKey of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea?
The InChIKey is SNYANVHQZPOAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N7O/c1-18-16-23(28-14-7-13-27)32-25(30-18)33-26(34)31-21-10-11-22-20(17-21)12-15-29-24(22)19-8-5-3-2-4-6-9-19/h10-11,17-19,23-25,28-30,32H,2-9,12-16,27H2,1H3,(H2,31,33,34).
What are the key properties of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea?
1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea has a molecular weight of 471.69 g/mol, XLogP of 2.87, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea is sourced from PubChem (CID 134297509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).