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

C29H52F3N5O2 — CID 162608418

IUPAC[4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol
SMILESCC1NC2CCC(C3CCC(C(O)N4CCOCC4)CC3)CC2C(NC(C)C2CC(C(F)(F)F)C[C@@H](N)C2)N1
InChIInChI=1S/C29H52F3N5O2/c1-17(22-13-23(29(30,31)32)16-24(33)14-22)34-27-25-15-21(7-8-26(25)35-18(2)36-27)19-3-5-20(6-4-19)28(38)37-9-11-39-12-10-37/h17-28,34-36,38H,3-16,33H2,1-2H3/t17?,18?,19?,20?,21?,22?,23?,24-,25?,26?,27?,28?/m0/s1
InChIKeyLJRWEDJNJJSXDE-BQAKMSBCSA-N
MW559.76 g/mol
LogP3.38
Rot. Bonds6

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

[4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol (PubChem CID 162608418) has the molecular formula C29H52F3N5O2 and a molecular weight of 559.76 g/mol. Its IUPAC name is [4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol.

Molecular Properties

Compound Name[4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol
PubChem CID162608418
Molecular FormulaC29H52F3N5O2
Molecular Weight559.76 g/mol
Exact Mass559.41
IUPAC Name[4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol
SMILESCC1NC2CCC(C3CCC(C(O)N4CCOCC4)CC3)CC2C(NC(C)C2CC(C(F)(F)F)C[C@@H](N)C2)N1
InChIInChI=1S/C29H52F3N5O2/c1-17(22-13-23(29(30,31)32)16-24(33)14-22)34-27-25-15-21(7-8-26(25)35-18(2)36-27)19-3-5-20(6-4-19)28(38)37-9-11-39-12-10-37/h17-28,34-36,38H,3-16,33H2,1-2H3/t17?,18?,19?,20?,21?,22?,23?,24-,25?,26?,27?,28?/m0/s1
InChIKeyLJRWEDJNJJSXDE-BQAKMSBCSA-N
XLogP3.38
TPSA94.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.76
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol?
The IUPAC name of [4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol (CID 162608418) is [4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol.
What is the SMILES notation for [4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol?
The canonical SMILES for [4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol is CC1NC2CCC(C3CCC(C(O)N4CCOCC4)CC3)CC2C(NC(C)C2CC(C(F)(F)F)C[C@@H](N)C2)N1.
What is the InChIKey of [4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol?
The InChIKey is LJRWEDJNJJSXDE-BQAKMSBCSA-N. The full InChI is InChI=1S/C29H52F3N5O2/c1-17(22-13-23(29(30,31)32)16-24(33)14-22)34-27-25-15-21(7-8-26(25)35-18(2)36-27)19-3-5-20(6-4-19)28(38)37-9-11-39-12-10-37/h17-28,34-36,38H,3-16,33H2,1-2H3/t17?,18?,19?,20?,21?,22?,23?,24-,25?,26?,27?,28?/m0/s1.
What are the key properties of [4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol?
[4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol has a molecular weight of 559.76 g/mol, XLogP of 3.38, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-[(3S)-3-amino-5-(trifluoromethyl)cyclohexyl]ethylamino]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-6-yl]cyclohexyl]-morpholin-4-ylmethanol is sourced from PubChem (CID 162608418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).