1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea

C17H35N7O — CID 147515462

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCN)NC(NC(=O)NC2CCC3CCCCC3N2)N1
InChIInChI=1S/C17H35N7O/c1-11-10-15(19-9-8-18)22-16(20-11)24-17(25)23-14-7-6-12-4-2-3-5-13(12)21-14/h11-16,19-22H,2-10,18H2,1H3,(H2,23,24,25)
InChIKeyZUKXMJYBIOBZAU-UHFFFAOYSA-N
MW353.52 g/mol
LogP-0.32
Rot. Bonds5

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 147515462) has the molecular formula C17H35N7O and a molecular weight of 353.52 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID147515462
Molecular FormulaC17H35N7O
Molecular Weight353.52 g/mol
Exact Mass353.29
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCN)NC(NC(=O)NC2CCC3CCCCC3N2)N1
InChIInChI=1S/C17H35N7O/c1-11-10-15(19-9-8-18)22-16(20-11)24-17(25)23-14-7-6-12-4-2-3-5-13(12)21-14/h11-16,19-22H,2-10,18H2,1H3,(H2,23,24,25)
InChIKeyZUKXMJYBIOBZAU-UHFFFAOYSA-N
XLogP-0.32
TPSA115.27 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.52
LogP ≤ 5-0.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 147515462) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCN)NC(NC(=O)NC2CCC3CCCCC3N2)N1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is ZUKXMJYBIOBZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N7O/c1-11-10-15(19-9-8-18)22-16(20-11)24-17(25)23-14-7-6-12-4-2-3-5-13(12)21-14/h11-16,19-22H,2-10,18H2,1H3,(H2,23,24,25).
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 353.52 g/mol, XLogP of -0.32, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 147515462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).