3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol

C30H38F3N2O+ — CID 67669006

IUPAC3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol
SMILESC[N@+]1(CC2CC2)CC[C@@]2(c3cccc(O)c3)C[C@H](NCC=Cc3cccc(C(F)(F)F)c3)CCC2C1
InChIInChI=1S/C30H37F3N2O/c1-35(20-23-10-11-23)16-14-29(24-7-3-9-28(36)18-24)19-27(13-12-26(29)21-35)34-15-4-6-22-5-2-8-25(17-22)30(31,32)33/h2-9,17-18,23,26-27,34H,10-16,19-21H2,1H3/p+1/t26?,27-,29+,35-/m1/s1
InChIKeyMEFAQHCYHZNLPG-UQAXGDRTSA-O
MW499.64 g/mol
LogP6.38
Rot. Bonds7

About 3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol

3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol (PubChem CID 67669006) has the molecular formula C30H38F3N2O+ and a molecular weight of 499.64 g/mol. Its IUPAC name is 3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol.

Molecular Properties

Compound Name3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol
PubChem CID67669006
Molecular FormulaC30H38F3N2O+
Molecular Weight499.64 g/mol
Exact Mass499.29
IUPAC Name3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol
SMILESC[N@+]1(CC2CC2)CC[C@@]2(c3cccc(O)c3)C[C@H](NCC=Cc3cccc(C(F)(F)F)c3)CCC2C1
InChIInChI=1S/C30H37F3N2O/c1-35(20-23-10-11-23)16-14-29(24-7-3-9-28(36)18-24)19-27(13-12-26(29)21-35)34-15-4-6-22-5-2-8-25(17-22)30(31,32)33/h2-9,17-18,23,26-27,34H,10-16,19-21H2,1H3/p+1/t26?,27-,29+,35-/m1/s1
InChIKeyMEFAQHCYHZNLPG-UQAXGDRTSA-O
XLogP6.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol?
The IUPAC name of 3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol (CID 67669006) is 3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol.
What is the SMILES notation for 3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol?
The canonical SMILES for 3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol is C[N@+]1(CC2CC2)CC[C@@]2(c3cccc(O)c3)C[C@H](NCC=Cc3cccc(C(F)(F)F)c3)CCC2C1.
What is the InChIKey of 3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol?
The InChIKey is MEFAQHCYHZNLPG-UQAXGDRTSA-O. The full InChI is InChI=1S/C30H37F3N2O/c1-35(20-23-10-11-23)16-14-29(24-7-3-9-28(36)18-24)19-27(13-12-26(29)21-35)34-15-4-6-22-5-2-8-25(17-22)30(31,32)33/h2-9,17-18,23,26-27,34H,10-16,19-21H2,1H3/p+1/t26?,27-,29+,35-/m1/s1.
What are the key properties of 3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol?
3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol has a molecular weight of 499.64 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4aR,6R)-2-(cyclopropylmethyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenol is sourced from PubChem (CID 67669006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).