1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea

C48H71N11O2 — CID 134297542

IUPAC1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea
SMILESCC(C)C1CC(N)NC(NC(=O)Nc2ccc3ccc(CNCCCNC4CC(C(C)C)(C5CCCCCCC5)NC(NC(=O)Nc5ccc6ccccc6c5)N4)cc3c2)N1
InChIInChI=1S/C48H71N11O2/c1-31(2)41-28-42(49)55-44(54-41)57-46(60)53-40-22-20-35-18-17-33(25-37(35)27-40)30-50-23-12-24-51-43-29-48(32(3)4,38-15-8-6-5-7-9-16-38)59-45(56-43)58-47(61)52-39-21-19-34-13-10-11-14-36(34)26-39/h10-11,13-14,17-22,25-27,31-32,38,41-45,50-51,54-56,59H,5-9,12,15-16,23-24,28-30,49H2,1-4H3,(H2,52,58,61)(H2,53,57,60)
InChIKeyVMTNGSMTWLFYCY-UHFFFAOYSA-N
MW834.17 g/mol
LogP7.13
Rot. Bonds14

About 1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea

1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea (PubChem CID 134297542) has the molecular formula C48H71N11O2 and a molecular weight of 834.17 g/mol. Its IUPAC name is 1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea.

Molecular Properties

Compound Name1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea
PubChem CID134297542
Molecular FormulaC48H71N11O2
Molecular Weight834.17 g/mol
Exact Mass833.58
IUPAC Name1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea
SMILESCC(C)C1CC(N)NC(NC(=O)Nc2ccc3ccc(CNCCCNC4CC(C(C)C)(C5CCCCCCC5)NC(NC(=O)Nc5ccc6ccccc6c5)N4)cc3c2)N1
InChIInChI=1S/C48H71N11O2/c1-31(2)41-28-42(49)55-44(54-41)57-46(60)53-40-22-20-35-18-17-33(25-37(35)27-40)30-50-23-12-24-51-43-29-48(32(3)4,38-15-8-6-5-7-9-16-38)59-45(56-43)58-47(61)52-39-21-19-34-13-10-11-14-36(34)26-39/h10-11,13-14,17-22,25-27,31-32,38,41-45,50-51,54-56,59H,5-9,12,15-16,23-24,28-30,49H2,1-4H3,(H2,52,58,61)(H2,53,57,60)
InChIKeyVMTNGSMTWLFYCY-UHFFFAOYSA-N
XLogP7.13
TPSA180.46 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.17
LogP ≤ 57.13
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea with MolForge

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Related Compounds

1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297433
1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea
CID 142295451
1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297686
1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297430
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-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 166712489
N'-(naphthalen-2-ylmethyl)-N-[2-(naphthalen-2-ylmethylamino)ethyl]propane-1,3-diamine
CID 11741534
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
N'-(naphthalen-2-ylmethyl)pentane-1,5-diamine
CID 59231415
1-(4-butylphenyl)-3-naphthalen-2-ylurea
CID 17265768
1-(4-methoxyphenyl)-3-[4-methyl-6-(2-piperidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
CID 145146938
4-ethyl-N-naphthalen-2-ylbenzamide
CID 5108081

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea?
The IUPAC name of 1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea (CID 134297542) is 1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea.
What is the SMILES notation for 1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea?
The canonical SMILES for 1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea is CC(C)C1CC(N)NC(NC(=O)Nc2ccc3ccc(CNCCCNC4CC(C(C)C)(C5CCCCCCC5)NC(NC(=O)Nc5ccc6ccccc6c5)N4)cc3c2)N1.
What is the InChIKey of 1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea?
The InChIKey is VMTNGSMTWLFYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H71N11O2/c1-31(2)41-28-42(49)55-44(54-41)57-46(60)53-40-22-20-35-18-17-33(25-37(35)27-40)30-50-23-12-24-51-43-29-48(32(3)4,38-15-8-6-5-7-9-16-38)59-45(56-43)58-47(61)52-39-21-19-34-13-10-11-14-36(34)26-39/h10-11,13-14,17-22,25-27,31-32,38,41-45,50-51,54-56,59H,5-9,12,15-16,23-24,28-30,49H2,1-4H3,(H2,52,58,61)(H2,53,57,60).
What are the key properties of 1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea?
1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea has a molecular weight of 834.17 g/mol, XLogP of 7.13, 14 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-6-propan-2-yl-1,3-diazinan-2-yl)-3-[7-[[3-[[6-cyclooctyl-2-(naphthalen-2-ylcarbamoylamino)-6-propan-2-yl-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea is sourced from PubChem (CID 134297542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).