2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide

C19H37N7O2 — CID 147014237

IUPAC2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide
SMILESCC1CC(NCC(=O)N(C)C)NC(NC(=O)NC2CCC3CNCCC3C2)N1
InChIInChI=1S/C19H37N7O2/c1-12-8-16(21-11-17(27)26(2)3)24-18(22-12)25-19(28)23-15-5-4-14-10-20-7-6-13(14)9-15/h12-16,18,20-22,24H,4-11H2,1-3H3,(H2,23,25,28)
InChIKeyPHCWNTWDABREQJ-UHFFFAOYSA-N
MW395.55 g/mol
LogP-0.68
Rot. Bonds5

About 2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide

2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide (PubChem CID 147014237) has the molecular formula C19H37N7O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide
PubChem CID147014237
Molecular FormulaC19H37N7O2
Molecular Weight395.55 g/mol
Exact Mass395.30
IUPAC Name2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide
SMILESCC1CC(NCC(=O)N(C)C)NC(NC(=O)NC2CCC3CNCCC3C2)N1
InChIInChI=1S/C19H37N7O2/c1-12-8-16(21-11-17(27)26(2)3)24-18(22-12)25-19(28)23-15-5-4-14-10-20-7-6-13(14)9-15/h12-16,18,20-22,24H,4-11H2,1-3H3,(H2,23,25,28)
InChIKeyPHCWNTWDABREQJ-UHFFFAOYSA-N
XLogP-0.68
TPSA109.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 5-0.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide with MolForge

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Related Compounds

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900629
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-(ethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900445
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
CID 140900640
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 149424836
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 153299899
1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900588
1-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
CID 140900468
1-(3,4-dichlorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900509
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-N,N-dimethylacetamide
CID 43224493
1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea;ethane
CID 145146966
1-(4-methoxycyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
CID 140900513
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 142295412

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide (CID 147014237) is 2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide is CC1CC(NCC(=O)N(C)C)NC(NC(=O)NC2CCC3CNCCC3C2)N1.
What is the InChIKey of 2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide?
The InChIKey is PHCWNTWDABREQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7O2/c1-12-8-16(21-11-17(27)26(2)3)24-18(22-12)25-19(28)23-15-5-4-14-10-20-7-6-13(14)9-15/h12-16,18,20-22,24H,4-11H2,1-3H3,(H2,23,25,28).
What are the key properties of 2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide?
2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide has a molecular weight of 395.55 g/mol, XLogP of -0.68, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 147014237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).