[4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol

C27H50F3N5O2 — CID 162608419

IUPAC[4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol
SMILESCON(C)C(O)C1CCC(C2CCC3NC(C)NC(NC(C)C4CC(N)CC(C(F)(F)F)C4)C3C2)CC1
InChIInChI=1S/C27H50F3N5O2/c1-15(20-11-21(27(28,29)30)14-22(31)12-20)32-25-23-13-19(9-10-24(23)33-16(2)34-25)17-5-7-18(8-6-17)26(36)35(3)37-4/h15-26,32-34,36H,5-14,31H2,1-4H3
InChIKeyFZGAVIKROMKEET-UHFFFAOYSA-N
MW533.72 g/mol
LogP3.54
Rot. Bonds7

About [4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol

[4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol (PubChem CID 162608419) has the molecular formula C27H50F3N5O2 and a molecular weight of 533.72 g/mol. Its IUPAC name is [4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol.

Molecular Properties

Compound Name[4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol
PubChem CID162608419
Molecular FormulaC27H50F3N5O2
Molecular Weight533.72 g/mol
Exact Mass533.39
IUPAC Name[4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol
SMILESCON(C)C(O)C1CCC(C2CCC3NC(C)NC(NC(C)C4CC(N)CC(C(F)(F)F)C4)C3C2)CC1
InChIInChI=1S/C27H50F3N5O2/c1-15(20-11-21(27(28,29)30)14-22(31)12-20)32-25-23-13-19(9-10-24(23)33-16(2)34-25)17-5-7-18(8-6-17)26(36)35(3)37-4/h15-26,32-34,36H,5-14,31H2,1-4H3
InChIKeyFZGAVIKROMKEET-UHFFFAOYSA-N
XLogP3.54
TPSA94.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol?
The IUPAC name of [4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol (CID 162608419) is [4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol.
What is the SMILES notation for [4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol?
The canonical SMILES for [4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol is CON(C)C(O)C1CCC(C2CCC3NC(C)NC(NC(C)C4CC(N)CC(C(F)(F)F)C4)C3C2)CC1.
What is the InChIKey of [4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol?
The InChIKey is FZGAVIKROMKEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50F3N5O2/c1-15(20-11-21(27(28,29)30)14-22(31)12-20)32-25-23-13-19(9-10-24(23)33-16(2)34-25)17-5-7-18(8-6-17)26(36)35(3)37-4/h15-26,32-34,36H,5-14,31H2,1-4H3.
What are the key properties of [4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol?
[4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol has a molecular weight of 533.72 g/mol, XLogP of 3.54, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-[3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-[methoxy(methyl)amino]methanol is sourced from PubChem (CID 162608419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).