[3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C32H35F3N2O3 — CID 70339347

IUPAC[3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CC[C@@H](N(C)C(=O)C#Cc2ccc(C(F)(F)F)cc2)C3)c1
InChIInChI=1S/C32H35F3N2O3/c1-22(38)40-29-5-3-4-26(18-29)31-16-17-37(20-24-6-7-24)21-27(31)13-14-28(19-31)36(2)30(39)15-10-23-8-11-25(12-9-23)32(33,34)35/h3-5,8-9,11-12,18,24,27-28H,6-7,13-14,16-17,19-21H2,1-2H3/t27-,28-,31+/m1/s1
InChIKeyYHSAIKRNRUPXJD-WUNLWTINSA-N
MW552.64 g/mol
LogP5.66
Rot. Bonds5

About [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 70339347) has the molecular formula C32H35F3N2O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
PubChem CID70339347
Molecular FormulaC32H35F3N2O3
Molecular Weight552.64 g/mol
Exact Mass552.26
IUPAC Name[3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CC[C@@H](N(C)C(=O)C#Cc2ccc(C(F)(F)F)cc2)C3)c1
InChIInChI=1S/C32H35F3N2O3/c1-22(38)40-29-5-3-4-26(18-29)31-16-17-37(20-24-6-7-24)21-27(31)13-14-28(19-31)36(2)30(39)15-10-23-8-11-25(12-9-23)32(33,34)35/h3-5,8-9,11-12,18,24,27-28H,6-7,13-14,16-17,19-21H2,1-2H3/t27-,28-,31+/m1/s1
InChIKeyYHSAIKRNRUPXJD-WUNLWTINSA-N
XLogP5.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 70339347) is [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is CC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CC[C@@H](N(C)C(=O)C#Cc2ccc(C(F)(F)F)cc2)C3)c1.
What is the InChIKey of [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The InChIKey is YHSAIKRNRUPXJD-WUNLWTINSA-N. The full InChI is InChI=1S/C32H35F3N2O3/c1-22(38)40-29-5-3-4-26(18-29)31-16-17-37(20-24-6-7-24)21-27(31)13-14-28(19-31)36(2)30(39)15-10-23-8-11-25(12-9-23)32(33,34)35/h3-5,8-9,11-12,18,24,27-28H,6-7,13-14,16-17,19-21H2,1-2H3/t27-,28-,31+/m1/s1.
What are the key properties of [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
[3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 552.64 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 70339347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).